SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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/ID_110-ffb69ef7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_110-ffb69ef7/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: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -397.024765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.024765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.745966 (E_RNA) where: Base-Base interactions energy: -292.907 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.085 local terms energy: -109.754760 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -3.539 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -381.749044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.749044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.701640 (E_RNA) where: Base-Base interactions energy: -278.883 where: short stacking energy: -103.466 Base-Backbone interact. energy: -1.506 local terms energy: -113.312723 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 11.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -447.742754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.742754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.974523 (E_RNA) where: Base-Base interactions energy: -331.459 where: short stacking energy: -124.178 Base-Backbone interact. energy: -0.224 local terms energy: -129.271972 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.980 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -401.104138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.104138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.730738 (E_RNA) where: Base-Base interactions energy: -291.107 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.705 local terms energy: -119.919223 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 10.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -484.024374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.024374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.022714 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.276 local terms energy: -137.638600 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (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: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -370.624492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.624492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.054760 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.144 local terms energy: -114.193285 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -33.883 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -410.732584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.732584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.185361 (E_RNA) where: Base-Base interactions energy: -304.998 where: short stacking energy: -114.512 Base-Backbone interact. energy: 0.568 local terms energy: -111.755470 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 5.453 (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: 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -504.104365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.104365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.669053 (E_RNA) where: Base-Base interactions energy: -373.627 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.109 local terms energy: -141.026115 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (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: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -410.173621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.173621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.219451 (E_RNA) where: Base-Base interactions energy: -304.258 where: short stacking energy: -110.742 Base-Backbone interact. energy: -0.366 local terms energy: -117.595193 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -475.830952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.830952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.970703 (E_RNA) where: Base-Base interactions energy: -354.778 where: short stacking energy: -131.031 Base-Backbone interact. energy: 0.196 local terms energy: -124.388281 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -36.530 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: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -397.953623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.953623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.587023 (E_RNA) where: Base-Base interactions energy: -294.918 where: short stacking energy: -110.106 Base-Backbone interact. energy: -0.467 local terms energy: -117.202186 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -30.212 Dist. restrs. and SS energy: 14.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -509.894055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.894055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700800 (E_RNA) where: Base-Base interactions energy: -370.968 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.996 local terms energy: -144.310409 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (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: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -430.325011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.325011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.777912 (E_RNA) where: Base-Base interactions energy: -333.231 where: short stacking energy: -124.970 Base-Backbone interact. energy: 0.039 local terms energy: -112.585678 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 15.453 (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: 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: -494.002714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.002714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.940379 (E_RNA) where: Base-Base interactions energy: -366.497 where: short stacking energy: -128.716 Base-Backbone interact. energy: 0.153 local terms energy: -128.596285 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -35.242 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -378.340741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.340741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.632303 (E_RNA) where: Base-Base interactions energy: -274.659 where: short stacking energy: -103.148 Base-Backbone interact. energy: -0.585 local terms energy: -112.388903 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -524.423926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.423926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364681 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -151.557 Base-Backbone interact. energy: -1.498 local terms energy: -137.943288 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -442.856747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.856747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.132719 (E_RNA) where: Base-Base interactions energy: -322.298 where: short stacking energy: -115.570 Base-Backbone interact. energy: -2.304 local terms energy: -127.530107 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -485.103748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.103748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.671021 (E_RNA) where: Base-Base interactions energy: -361.481 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.080 local terms energy: -125.110656 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.759 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: 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -405.198077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.198077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.303389 (E_RNA) where: Base-Base interactions energy: -289.974 where: short stacking energy: -114.159 Base-Backbone interact. energy: -1.171 local terms energy: -122.954976 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (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: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -527.373150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.373150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235875 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -144.122 Base-Backbone interact. energy: -0.693 local terms energy: -154.056242 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -457.077389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.077389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.870885 (E_RNA) where: Base-Base interactions energy: -327.001 where: short stacking energy: -118.438 Base-Backbone interact. energy: -0.320 local terms energy: -132.550366 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -32.197 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -446.558369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.558369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.347899 (E_RNA) where: Base-Base interactions energy: -334.306 where: short stacking energy: -118.473 Base-Backbone interact. energy: -0.630 local terms energy: -123.412128 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. 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: -497.426794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.426794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513583 (E_RNA) where: Base-Base interactions energy: -372.997 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.106 local terms energy: -125.410382 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -408.275016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.275016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.547863 (E_RNA) where: Base-Base interactions energy: -300.448 where: short stacking energy: -112.019 Base-Backbone interact. energy: -2.046 local terms energy: -117.053322 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 11.273 (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: 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -538.227837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.227837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828477 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -142.470 Base-Backbone interact. energy: -0.835 local terms energy: -151.818917 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 3.601 (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: 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.561365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.561365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.131436 (E_RNA) where: Base-Base interactions energy: -351.271 where: short stacking energy: -132.225 Base-Backbone interact. energy: -1.155 local terms energy: -130.705271 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -502.989196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.989196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.256897 (E_RNA) where: Base-Base interactions energy: -369.103 where: short stacking energy: -128.680 Base-Backbone interact. energy: -1.518 local terms energy: -136.636273 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -523.748303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.748303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.148097 (E_RNA) where: Base-Base interactions energy: -378.822 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.079 local terms energy: -146.247671 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -431.795549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.795549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.013264 (E_RNA) where: Base-Base interactions energy: -323.984 where: short stacking energy: -114.144 Base-Backbone interact. energy: 1.359 local terms energy: -117.388867 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.586 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 8.218 (S_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: 13 Temperature: 1.250000 Total energy: -432.773583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.773583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.255462 (E_RNA) where: Base-Base interactions energy: -318.849 where: short stacking energy: -131.325 Base-Backbone interact. energy: 0.327 local terms energy: -128.537957 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 13.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (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: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -540.675687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.675687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.608207 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -145.590 Base-Backbone interact. energy: -1.685 local terms energy: -155.712200 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -489.363089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.363089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.293999 (E_RNA) where: Base-Base interactions energy: -346.754 where: short stacking energy: -122.932 Base-Backbone interact. energy: 1.583 local terms energy: -146.122374 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 1.931 (S_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: -509.400720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.400720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.471800 (E_RNA) where: Base-Base interactions energy: -376.361 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.110 local terms energy: -137.000111 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -499.694393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.694393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.256842 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -137.352 Base-Backbone interact. energy: -0.236 local terms energy: -131.932294 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -437.359574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.359574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.584111 (E_RNA) where: Base-Base interactions energy: -300.217 where: short stacking energy: -111.262 Base-Backbone interact. energy: -0.669 local terms energy: -143.697429 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -414.924708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.924708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.632822 (E_RNA) where: Base-Base interactions energy: -302.598 where: short stacking energy: -114.651 Base-Backbone interact. energy: -0.312 local terms energy: -125.723439 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 13.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -342.584568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.584568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.513603 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -83.943 Base-Backbone interact. energy: -0.061 local terms energy: -99.592055 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -351.079337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.079337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.704873 (E_RNA) where: Base-Base interactions energy: -271.435 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.315 local terms energy: -91.955303 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 12.626 (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: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -543.786949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.786949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382303 (E_RNA) where: Base-Base interactions energy: -398.506 where: short stacking energy: -141.981 Base-Backbone interact. energy: -0.304 local terms energy: -149.104843 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -499.268154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.268154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934332 (E_RNA) where: Base-Base interactions energy: -359.072 where: short stacking energy: -127.171 Base-Backbone interact. energy: -0.437 local terms energy: -141.425116 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -35.742 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: 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: -516.887656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.887656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.126036 (E_RNA) where: Base-Base interactions energy: -379.208 where: short stacking energy: -139.865 Base-Backbone interact. energy: 0.083 local terms energy: -140.000327 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 2.238 (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: 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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -506.636721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.636721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280865 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -140.412 Base-Backbone interact. energy: -0.321 local terms energy: -130.492882 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -446.630264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.630264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556180 (E_RNA) where: Base-Base interactions energy: -326.332 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.380 local terms energy: -128.409024 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -418.071279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.071279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.106066 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -120.636 Base-Backbone interact. energy: 1.474 local terms energy: -105.865920 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 6.035 (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: 15 Temperature: 1.300000 Total energy: -350.556920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.556920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.410122 (E_RNA) where: Base-Base interactions energy: -243.652 where: short stacking energy: -91.251 Base-Backbone interact. energy: -0.048 local terms energy: -118.710268 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -405.202315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.202315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.066830 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.147 local terms energy: -111.096646 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -27.303 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -501.783692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.783692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.507970 (E_RNA) where: Base-Base interactions energy: -357.191 where: short stacking energy: -127.407 Base-Backbone interact. energy: -0.283 local terms energy: -147.034442 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -35.598 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: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -530.789791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.789791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062893 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -141.335 Base-Backbone interact. energy: -1.981 local terms energy: -149.873146 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -526.913759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.801010 (E_RNA) where: Base-Base interactions energy: -381.676 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.584 local terms energy: -145.541213 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -501.551313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751803 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -139.475 Base-Backbone interact. energy: 1.183 local terms energy: -134.428284 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 3.200 (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: 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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -476.418860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.418860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.135060 (E_RNA) where: Base-Base interactions energy: -354.573 where: short stacking energy: -138.257 Base-Backbone interact. energy: 0.354 local terms energy: -128.915894 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 6.716 (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: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -429.680631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.680631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.121719 (E_RNA) where: Base-Base interactions energy: -322.921 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.556 local terms energy: -111.644370 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 5.441 (S_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: -390.185995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.185995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.766057 (E_RNA) where: Base-Base interactions energy: -296.690 where: short stacking energy: -103.009 Base-Backbone interact. energy: 1.830 local terms energy: -103.960451 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -322.132667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.132667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.572605 (E_RNA) where: Base-Base interactions energy: -241.479 where: short stacking energy: -92.773 Base-Backbone interact. energy: -0.238 local terms energy: -94.855096 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -22.660 Dist. restrs. and SS energy: 14.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -509.333674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.333674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.820097 (E_RNA) where: Base-Base interactions energy: -364.819 where: short stacking energy: -123.191 Base-Backbone interact. energy: 0.816 local terms energy: -146.817064 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -32.308 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: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -533.402470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.194986 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.232 local terms energy: -143.234929 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -43.475 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: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -518.033849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.033849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632303 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.800 local terms energy: -144.474003 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -524.572264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.572264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429555 (E_RNA) where: Base-Base interactions energy: -382.205 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.026 local terms energy: -145.198068 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -498.939994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.939994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.039245 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -130.215 Base-Backbone interact. energy: -0.108 local terms energy: -155.883987 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -422.448771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.448771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.947199 (E_RNA) where: Base-Base interactions energy: -309.255 where: short stacking energy: -116.700 Base-Backbone interact. energy: 5.232 local terms energy: -123.924765 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -468.068248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.068248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203411 (E_RNA) where: Base-Base interactions energy: -357.850 where: short stacking energy: -127.903 Base-Backbone interact. energy: 0.354 local terms energy: -114.707902 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -338.618931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.618931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.699698 (E_RNA) where: Base-Base interactions energy: -254.087 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.006 local terms energy: -90.606586 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 6.081 (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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -533.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.816018 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.037 local terms energy: -152.838051 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.685 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -502.033702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.033702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.484956 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -134.732 Base-Backbone interact. energy: -0.216 local terms energy: -137.144804 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -540.411718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589372 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -153.057 Base-Backbone interact. energy: 0.179 local terms energy: -146.779429 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -513.946481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.946481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205068 (E_RNA) where: Base-Base interactions energy: -385.480 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.463 local terms energy: -134.856673 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -499.883716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.883716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460141 (E_RNA) where: Base-Base interactions energy: -362.560 where: short stacking energy: -132.222 Base-Backbone interact. energy: -0.131 local terms energy: -138.769497 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -41.013 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -489.261798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.261798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.830023 (E_RNA) where: Base-Base interactions energy: -353.458 where: short stacking energy: -137.015 Base-Backbone interact. energy: -0.280 local terms energy: -140.092311 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 4.568 (S_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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -475.162111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.162111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.288584 (E_RNA) where: Base-Base interactions energy: -346.217 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.277 local terms energy: -131.422400 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -469.650845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.650845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.335956 (E_RNA) where: Base-Base interactions energy: -348.203 where: short stacking energy: -138.159 Base-Backbone interact. energy: 0.184 local terms energy: -127.316241 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -332.528434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.528434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.716468 (E_RNA) where: Base-Base interactions energy: -243.543 where: short stacking energy: -86.517 Base-Backbone interact. energy: -0.026 local terms energy: -103.147803 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 14.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -549.433556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.433556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704542 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.097 local terms energy: -150.945393 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -40.315 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -498.819474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.819474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.884008 (E_RNA) where: Base-Base interactions energy: -365.481 where: short stacking energy: -130.391 Base-Backbone interact. energy: 0.042 local terms energy: -141.445041 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -539.489239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.489239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132033 (E_RNA) where: Base-Base interactions energy: -387.695 where: short stacking energy: -145.972 Base-Backbone interact. energy: -0.084 local terms energy: -153.352553 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.763 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: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -504.314680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.314680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.161078 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -137.636 Base-Backbone interact. energy: -0.020 local terms energy: -133.703496 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 2.846 (S_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: 19 Temperature: 1.100000 Total energy: -492.790605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.790605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.338100 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -139.108 Base-Backbone interact. energy: 0.206 local terms energy: -133.592563 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -504.148451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.148451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.685584 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.174 local terms energy: -132.870321 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -484.136628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.136628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.809000 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.081 local terms energy: -123.546048 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -473.286752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.286752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.050351 (E_RNA) where: Base-Base interactions energy: -353.710 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.009 local terms energy: -121.720139 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -325.610277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.610277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.068652 (E_RNA) where: Base-Base interactions energy: -249.705 where: short stacking energy: -82.081 Base-Backbone interact. energy: 0.858 local terms energy: -90.221882 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 13.458 (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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -542.360008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.485355 (E_RNA) where: Base-Base interactions energy: -405.270 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.086 local terms energy: -140.129419 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -490.282343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.008541 (E_RNA) where: Base-Base interactions energy: -349.969 where: short stacking energy: -130.214 Base-Backbone interact. energy: 1.681 local terms energy: -145.721036 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -33.885 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -504.850681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.850681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.078403 (E_RNA) where: Base-Base interactions energy: -371.605 where: short stacking energy: -141.079 Base-Backbone interact. energy: -0.154 local terms energy: -137.319265 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -515.243827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.243827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.727818 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.073 local terms energy: -139.434866 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -34.815 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -529.737895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466327 (E_RNA) where: Base-Base interactions energy: -395.360 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.048 local terms energy: -135.057837 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -41.955 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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -485.392408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.392408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.214203 (E_RNA) where: Base-Base interactions energy: -366.801 where: short stacking energy: -128.834 Base-Backbone interact. energy: 0.675 local terms energy: -123.088806 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 3.822 (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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -508.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.204116 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -141.805 Base-Backbone interact. energy: 0.035 local terms energy: -134.771057 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -43.136 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 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: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -456.289463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.289463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.955580 (E_RNA) where: Base-Base interactions energy: -337.858 where: short stacking energy: -112.617 Base-Backbone interact. energy: 1.603 local terms energy: -122.886060 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -321.225322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.225322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.508405 (E_RNA) where: Base-Base interactions energy: -244.287 where: short stacking energy: -94.908 Base-Backbone interact. energy: -0.708 local terms energy: -92.514017 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 16.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -539.920125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.920125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677541 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.006 local terms energy: -143.086404 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -40.960 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -520.760977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.760977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.989594 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.215 local terms energy: -147.701153 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.338 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: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -488.409599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.409599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.171729 (E_RNA) where: Base-Base interactions energy: -356.294 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.104 local terms energy: -133.773486 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -565.877241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015676 (E_RNA) where: Base-Base interactions energy: -416.184 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.006 local terms energy: -149.825676 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -507.869085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.869085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.328802 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -139.828 Base-Backbone interact. energy: 0.167 local terms energy: -140.397984 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -508.917426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.917426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.065492 (E_RNA) where: Base-Base interactions energy: -385.108 where: short stacking energy: -146.639 Base-Backbone interact. energy: -0.660 local terms energy: -125.297078 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -489.086640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.956397 (E_RNA) where: Base-Base interactions energy: -352.696 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.808 local terms energy: -140.452789 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 4.870 (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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -472.150645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.150645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.400926 (E_RNA) where: Base-Base interactions energy: -350.384 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.085 local terms energy: -130.100692 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -430.597351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.597351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.954300 (E_RNA) where: Base-Base interactions energy: -317.438 where: short stacking energy: -109.750 Base-Backbone interact. energy: 1.781 local terms energy: -123.296687 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 8.357 (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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -365.194990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.194990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.143688 (E_RNA) where: Base-Base interactions energy: -268.019 where: short stacking energy: -89.802 Base-Backbone interact. energy: -0.366 local terms energy: -103.759160 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -524.494740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.494740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327308 (E_RNA) where: Base-Base interactions energy: -387.523 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.306 local terms energy: -139.498195 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -540.982183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.682003 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.058 local terms energy: -152.481944 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -575.492485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.915151 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.000 local terms energy: -155.893500 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -471.574425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.574425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.457352 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -118.269 Base-Backbone interact. energy: -0.088 local terms energy: -133.694795 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -29.754 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: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -510.184046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.184046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115863 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -133.655 Base-Backbone interact. energy: 0.092 local terms energy: -141.970706 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -500.451636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.451636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.546974 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.144 local terms energy: -143.323282 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -478.943713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.943713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.730699 (E_RNA) where: Base-Base interactions energy: -343.094 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.224 local terms energy: -140.412345 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -474.571277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.571277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959977 (E_RNA) where: Base-Base interactions energy: -359.237 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.441 local terms energy: -123.282101 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 8.389 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -422.618488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.618488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.377491 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -106.541 Base-Backbone interact. energy: 4.822 local terms energy: -127.719747 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -393.214913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.214913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.304924 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -109.291 Base-Backbone interact. energy: 1.298 local terms energy: -111.755586 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -532.072532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.072532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.248938 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.095 local terms energy: -150.999070 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 3.176 (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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -575.334903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.418681 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.003 local terms energy: -159.137981 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -528.893586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113963 (E_RNA) where: Base-Base interactions energy: -387.364 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.246 local terms energy: -144.504297 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -41.476 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -506.029661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.029661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.380693 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -128.905 Base-Backbone interact. energy: -0.805 local terms energy: -141.253591 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -480.180182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.180182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.261587 (E_RNA) where: Base-Base interactions energy: -350.527 where: short stacking energy: -125.085 Base-Backbone interact. energy: 1.420 local terms energy: -132.154258 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -34.820 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: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -494.807988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.807988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.615296 (E_RNA) where: Base-Base interactions energy: -367.571 where: short stacking energy: -128.164 Base-Backbone interact. energy: -1.125 local terms energy: -134.919686 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -490.737001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.881736 (E_RNA) where: Base-Base interactions energy: -363.359 where: short stacking energy: -130.662 Base-Backbone interact. energy: 0.227 local terms energy: -131.750240 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -471.354175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.354175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.211319 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.229 local terms energy: -120.618117 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -440.328563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.328563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.249593 (E_RNA) where: Base-Base interactions energy: -324.022 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.033 local terms energy: -122.194111 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -416.384981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.384981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.086874 (E_RNA) where: Base-Base interactions energy: -302.736 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.052 local terms energy: -119.298664 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -581.174627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.459174 (E_RNA) where: Base-Base interactions energy: -419.701 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.002 local terms energy: -161.756201 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -518.143235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.143235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.811843 (E_RNA) where: Base-Base interactions energy: -382.298 where: short stacking energy: -137.923 Base-Backbone interact. energy: 0.482 local terms energy: -137.995655 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -522.196173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.196173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248652 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.037 local terms energy: -144.217005 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 2.052 (S_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: -524.655141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.655141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.780423 (E_RNA) where: Base-Base interactions energy: -395.041 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.147 local terms energy: -130.592722 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -525.121467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.121467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994885 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -141.933 Base-Backbone interact. energy: -1.009 local terms energy: -139.762389 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 3.873 (S_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: 24 Temperature: 1.150000 Total energy: -498.937680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.937680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.332601 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -139.100 Base-Backbone interact. energy: -0.472 local terms energy: -128.499247 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -38.861 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: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -483.835120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.835120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.700628 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -130.961 Base-Backbone interact. energy: -0.010 local terms energy: -124.590497 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -457.872509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.872509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.736768 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.729 local terms energy: -126.184180 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -437.659235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.659235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.935127 (E_RNA) where: Base-Base interactions energy: -321.060 where: short stacking energy: -117.782 Base-Backbone interact. energy: -0.207 local terms energy: -121.731723 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -412.967113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.967113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.230157 (E_RNA) where: Base-Base interactions energy: -310.651 where: short stacking energy: -115.915 Base-Backbone interact. energy: -0.131 local terms energy: -107.447934 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -588.853461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.130944 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -168.767 Base-Backbone interact. energy: -0.008 local terms energy: -156.941070 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -537.123864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.123864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.064859 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -149.091 Base-Backbone interact. energy: -0.167 local terms energy: -150.984966 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -518.883266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.883266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.812166 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -144.794 Base-Backbone interact. energy: 0.225 local terms energy: -137.637994 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -523.594343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.462006 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -144.160 Base-Backbone interact. energy: -0.160 local terms energy: -137.926515 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -500.260033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.260033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050810 (E_RNA) where: Base-Base interactions energy: -377.374 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.508 local terms energy: -128.168226 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -497.022335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.022335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330534 (E_RNA) where: Base-Base interactions energy: -364.796 where: short stacking energy: -133.016 Base-Backbone interact. energy: -0.409 local terms energy: -133.126107 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -489.415266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.415266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348813 (E_RNA) where: Base-Base interactions energy: -360.192 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.121 local terms energy: -136.035912 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -467.620358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.620358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.570796 (E_RNA) where: Base-Base interactions energy: -333.116 where: short stacking energy: -122.569 Base-Backbone interact. energy: 0.172 local terms energy: -141.627209 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 6.950 (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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -444.577543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.577543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.367629 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.106 local terms energy: -118.001233 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -36.691 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -414.293595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.293595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.955671 (E_RNA) where: Base-Base interactions energy: -301.568 where: short stacking energy: -119.757 Base-Backbone interact. energy: 0.604 local terms energy: -120.991829 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 7.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -581.143146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252615 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -151.841555 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.120 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -540.439063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991199 (E_RNA) where: Base-Base interactions energy: -390.504 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.311 local terms energy: -153.176043 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -42.988 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -540.667870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.667870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.745302 (E_RNA) where: Base-Base interactions energy: -398.915 where: short stacking energy: -155.771 Base-Backbone interact. energy: 0.172 local terms energy: -142.001893 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -510.527320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942701 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -140.292 Base-Backbone interact. energy: 0.554 local terms energy: -146.103271 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.999 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -511.297474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.297474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.908511 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -137.734 Base-Backbone interact. energy: -0.938 local terms energy: -140.833793 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -35.912 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -501.523204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.523204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.583914 (E_RNA) where: Base-Base interactions energy: -370.466 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.469 local terms energy: -131.648355 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -467.345923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.345923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.639438 (E_RNA) where: Base-Base interactions energy: -349.316 where: short stacking energy: -128.060 Base-Backbone interact. energy: -0.009 local terms energy: -119.314176 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -484.429563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.429563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690119 (E_RNA) where: Base-Base interactions energy: -347.171 where: short stacking energy: -127.938 Base-Backbone interact. energy: -0.130 local terms energy: -139.389883 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -452.090874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.090874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.199726 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -131.741 Base-Backbone interact. energy: -0.031 local terms energy: -120.755585 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -409.201692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.201692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.305710 (E_RNA) where: Base-Base interactions energy: -296.203 where: short stacking energy: -108.449 Base-Backbone interact. energy: -0.076 local terms energy: -116.026721 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -591.870360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126832 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.122 local terms energy: -169.328334 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -542.529356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893052 (E_RNA) where: Base-Base interactions energy: -394.931 where: short stacking energy: -149.574 Base-Backbone interact. energy: -0.273 local terms energy: -147.688735 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -543.244016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.630795 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -137.306 Base-Backbone interact. energy: 1.359 local terms energy: -149.656018 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -522.034152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.034152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482827 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.574 local terms energy: -141.125580 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -37.599 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -505.151719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.151719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.594602 (E_RNA) where: Base-Base interactions energy: -374.195 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.024 local terms energy: -134.375252 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -466.593041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.593041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.767040 (E_RNA) where: Base-Base interactions energy: -345.493 where: short stacking energy: -130.861 Base-Backbone interact. energy: -1.385 local terms energy: -124.889276 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -493.060010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.060010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.993211 (E_RNA) where: Base-Base interactions energy: -365.676 where: short stacking energy: -138.043 Base-Backbone interact. energy: 0.137 local terms energy: -131.873223 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -460.851404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.851404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.132937 (E_RNA) where: Base-Base interactions energy: -355.675 where: short stacking energy: -128.541 Base-Backbone interact. energy: 1.135 local terms energy: -108.592848 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -482.104719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.104719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.718630 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.010 local terms energy: -139.755123 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -34.502 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: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -407.014636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.014636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.271004 (E_RNA) where: Base-Base interactions energy: -300.606 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.470 local terms energy: -115.194460 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -594.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663792 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.001 local terms energy: -163.528485 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.046 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -547.193555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.193555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460229 (E_RNA) where: Base-Base interactions energy: -396.756 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.115 local terms energy: -150.590039 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -535.879770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.879770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127760 (E_RNA) where: Base-Base interactions energy: -397.604 where: short stacking energy: -146.101 Base-Backbone interact. energy: 1.099 local terms energy: -139.622407 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -38.596 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: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -510.837024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.837024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978089 (E_RNA) where: Base-Base interactions energy: -371.489 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.099 local terms energy: -140.390513 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -512.468219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.468219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927059 (E_RNA) where: Base-Base interactions energy: -376.211 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.103 local terms energy: -137.612847 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.085 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: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -480.142151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.142151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.753033 (E_RNA) where: Base-Base interactions energy: -357.485 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.298 local terms energy: -127.969786 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -474.347983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.347983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.702336 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -120.756 Base-Backbone interact. energy: 2.277 local terms energy: -138.058594 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -450.500361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.500361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.728743 (E_RNA) where: Base-Base interactions energy: -326.799 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.002 local terms energy: -127.927977 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -462.113527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.113527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.431194 (E_RNA) where: Base-Base interactions energy: -344.726 where: short stacking energy: -129.789 Base-Backbone interact. energy: -0.081 local terms energy: -118.624220 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -403.046416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.046416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.577268 (E_RNA) where: Base-Base interactions energy: -297.019 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.243 local terms energy: -111.316176 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -592.824539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954602 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -157.705807 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.423 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -549.607612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.607612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.770693 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.362 local terms energy: -138.287235 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -539.060488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.060488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.527586 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -146.199 Base-Backbone interact. energy: 0.919 local terms energy: -150.231005 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -35.693 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -526.999263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.999263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.752143 (E_RNA) where: Base-Base interactions energy: -379.934 where: short stacking energy: -149.011 Base-Backbone interact. energy: 0.051 local terms energy: -148.869710 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -516.623125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.623125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.517015 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.212 local terms energy: -143.272743 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -37.112 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -480.073124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.073124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.466907 (E_RNA) where: Base-Base interactions energy: -356.621 where: short stacking energy: -129.343 Base-Backbone interact. energy: 0.575 local terms energy: -130.546734 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -472.784655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.784655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383365 (E_RNA) where: Base-Base interactions energy: -343.852 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.140 local terms energy: -133.392045 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -473.773906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.733169 (E_RNA) where: Base-Base interactions energy: -362.080 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.415 local terms energy: -116.238069 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 4.959 (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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -468.395144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.395144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530103 (E_RNA) where: Base-Base interactions energy: -345.335 where: short stacking energy: -129.880 Base-Backbone interact. energy: 1.531 local terms energy: -130.725939 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -383.174513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.174513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.886784 (E_RNA) where: Base-Base interactions energy: -273.164 where: short stacking energy: -103.567 Base-Backbone interact. energy: 1.893 local terms energy: -116.615089 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -595.357995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.357995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.661725 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.239 local terms energy: -163.683697 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.088 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: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -541.733857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.733857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.279787 (E_RNA) where: Base-Base interactions energy: -398.158 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.179 local terms energy: -143.943317 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -40.570 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -527.092821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.092821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787022 (E_RNA) where: Base-Base interactions energy: -376.412 where: short stacking energy: -143.947 Base-Backbone interact. energy: -0.063 local terms energy: -152.312233 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -531.372700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.372700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686556 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -141.125 Base-Backbone interact. energy: 0.378 local terms energy: -139.224439 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -497.631584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.631584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.222708 (E_RNA) where: Base-Base interactions energy: -358.309 where: short stacking energy: -128.384 Base-Backbone interact. energy: 0.757 local terms energy: -141.670926 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -34.926 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: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -498.487179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.487179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.168551 (E_RNA) where: Base-Base interactions energy: -373.225 where: short stacking energy: -137.148 Base-Backbone interact. energy: -0.456 local terms energy: -129.810311 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -488.514898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.514898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.839748 (E_RNA) where: Base-Base interactions energy: -355.452 where: short stacking energy: -124.275 Base-Backbone interact. energy: 0.379 local terms energy: -134.766024 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -465.137890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.137890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.453121 (E_RNA) where: Base-Base interactions energy: -337.725 where: short stacking energy: -129.029 Base-Backbone interact. energy: -0.241 local terms energy: -132.487204 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -37.169 Dist. restrs. and SS energy: 5.315 (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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -478.043481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.043481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010261 (E_RNA) where: Base-Base interactions energy: -361.385 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.022 local terms energy: -122.603515 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -35.573 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: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -373.030791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.030791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.523454 (E_RNA) where: Base-Base interactions energy: -277.199 where: short stacking energy: -102.960 Base-Backbone interact. energy: 0.118 local terms energy: -109.442037 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 13.493 (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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -588.581915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.581915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898271 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -165.277 Base-Backbone interact. energy: -0.000 local terms energy: -164.150606 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -544.111601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.111601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012305 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.226 local terms energy: -152.531812 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -525.513325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.964105 (E_RNA) where: Base-Base interactions energy: -385.920 where: short stacking energy: -145.852 Base-Backbone interact. energy: -0.436 local terms energy: -140.607262 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -37.899 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: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -520.662282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.662282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378974 (E_RNA) where: Base-Base interactions energy: -379.396 where: short stacking energy: -144.790 Base-Backbone interact. energy: -0.610 local terms energy: -143.372798 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -500.575993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.575993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358065 (E_RNA) where: Base-Base interactions energy: -368.155 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.356 local terms energy: -132.846567 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -35.868 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -506.765522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.765522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.650679 (E_RNA) where: Base-Base interactions energy: -370.594 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.088 local terms energy: -139.968176 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -482.559882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.559882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.067370 (E_RNA) where: Base-Base interactions energy: -360.185 where: short stacking energy: -137.444 Base-Backbone interact. energy: -1.358 local terms energy: -126.309707 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -472.055449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.055449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.281211 (E_RNA) where: Base-Base interactions energy: -347.060 where: short stacking energy: -132.060 Base-Backbone interact. energy: -0.362 local terms energy: -128.859074 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -36.641 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -466.768126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.768126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.660970 (E_RNA) where: Base-Base interactions energy: -348.161 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.125 local terms energy: -122.374596 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -387.551051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.551051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.521447 (E_RNA) where: Base-Base interactions energy: -296.363 where: short stacking energy: -100.222 Base-Backbone interact. energy: 0.862 local terms energy: -96.020083 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -594.017734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.017734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153655 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -170.107065 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -541.909604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234401 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.555 local terms energy: -147.802368 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -530.354456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.354456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721619 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.263 local terms energy: -151.555831 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -40.513 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -529.654988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.654988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.941563 (E_RNA) where: Base-Base interactions energy: -395.114 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.251 local terms energy: -135.576313 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -35.941 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -518.276889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.276889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.165359 (E_RNA) where: Base-Base interactions energy: -382.420 where: short stacking energy: -135.078 Base-Backbone interact. energy: 1.705 local terms energy: -138.450415 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -37.179 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -489.972659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.972659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.271496 (E_RNA) where: Base-Base interactions energy: -364.399 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.025 local terms energy: -128.847980 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -41.255 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: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -453.379433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.379433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.397266 (E_RNA) where: Base-Base interactions energy: -334.930 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.049 local terms energy: -123.418383 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -32.980 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: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -466.131674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.131674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.131549 (E_RNA) where: Base-Base interactions energy: -349.378 where: short stacking energy: -129.466 Base-Backbone interact. energy: -1.017 local terms energy: -127.979423 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -486.619656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.602707 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -139.363 Base-Backbone interact. energy: 0.419 local terms energy: -117.606693 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -35.262 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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -368.653790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.653790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.574959 (E_RNA) where: Base-Base interactions energy: -270.838 where: short stacking energy: -95.391 Base-Backbone interact. energy: 0.003 local terms energy: -108.134782 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -596.172471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522582 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.001 local terms energy: -166.312798 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -540.063891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.467455 (E_RNA) where: Base-Base interactions energy: -395.884 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.572 local terms energy: -144.011572 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -534.171467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.171467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.744016 (E_RNA) where: Base-Base interactions energy: -385.023 where: short stacking energy: -142.270 Base-Backbone interact. energy: 0.385 local terms energy: -152.105767 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -515.571520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.571520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.011912 (E_RNA) where: Base-Base interactions energy: -375.054 where: short stacking energy: -141.767 Base-Backbone interact. energy: 2.160 local terms energy: -144.118083 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.298553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.298553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.008643 (E_RNA) where: Base-Base interactions energy: -377.254 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.600 local terms energy: -142.155047 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -479.692524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.692524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.305640 (E_RNA) where: Base-Base interactions energy: -353.687 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.061 local terms energy: -130.557055 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -34.110 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -481.951662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.951662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.640480 (E_RNA) where: Base-Base interactions energy: -363.894 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.581 local terms energy: -123.166257 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -468.964320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.964320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.434055 (E_RNA) where: Base-Base interactions energy: -350.203 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.797 local terms energy: -122.433995 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -469.867571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.867571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.911623 (E_RNA) where: Base-Base interactions energy: -346.478 where: short stacking energy: -129.535 Base-Backbone interact. energy: -0.216 local terms energy: -129.428448 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -360.101873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.101873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.738495 (E_RNA) where: Base-Base interactions energy: -268.195 where: short stacking energy: -101.520 Base-Backbone interact. energy: 0.600 local terms energy: -108.143414 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 15.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -592.781166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.781166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079758 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -171.548 Base-Backbone interact. energy: -0.008 local terms energy: -157.967342 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.544 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -539.267950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523112 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.221 local terms energy: -147.391117 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -523.920597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.920597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408745 (E_RNA) where: Base-Base interactions energy: -378.352 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.160 local terms energy: -145.896498 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -38.490 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: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -518.260986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.793942 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -140.827 Base-Backbone interact. energy: 0.373 local terms energy: -139.339743 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -522.112288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.112288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.744417 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -131.698 Base-Backbone interact. energy: 0.355 local terms energy: -139.639070 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -34.616 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -456.613262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.442336 (E_RNA) where: Base-Base interactions energy: -347.345 where: short stacking energy: -133.299 Base-Backbone interact. energy: 5.042 local terms energy: -121.138674 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -505.044704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.044704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506891 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -134.125 Base-Backbone interact. energy: -0.409 local terms energy: -149.418359 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -39.289 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -487.115893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.115893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.822523 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -132.357 Base-Backbone interact. energy: 0.153 local terms energy: -136.093047 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -37.780 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -460.231552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.231552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.119566 (E_RNA) where: Base-Base interactions energy: -344.604 where: short stacking energy: -136.881 Base-Backbone interact. energy: -0.594 local terms energy: -122.373225 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -382.376535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.376535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.941636 (E_RNA) where: Base-Base interactions energy: -287.316 where: short stacking energy: -100.435 Base-Backbone interact. energy: 0.460 local terms energy: -105.085782 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -585.036752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.404850 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.042 local terms energy: -165.968180 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -532.323916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.323916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304194 (E_RNA) where: Base-Base interactions energy: -382.442 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.030 local terms energy: -150.831857 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -38.744 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -534.885386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.885386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278826 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -146.467 Base-Backbone interact. energy: 0.223 local terms energy: -142.427856 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -528.385457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458077 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.316 local terms energy: -144.950791 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -513.811085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.811085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.789542 (E_RNA) where: Base-Base interactions energy: -386.079 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.215 local terms energy: -128.496004 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -36.353 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: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -500.407351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.407351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.815977 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -126.547 Base-Backbone interact. energy: -0.018 local terms energy: -133.453520 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -444.199212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.199212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.616644 (E_RNA) where: Base-Base interactions energy: -318.526 where: short stacking energy: -129.102 Base-Backbone interact. energy: -0.131 local terms energy: -134.959912 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -484.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.733321 (E_RNA) where: Base-Base interactions energy: -347.625 where: short stacking energy: -133.209 Base-Backbone interact. energy: -0.309 local terms energy: -137.799251 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -452.628809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.628809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.454242 (E_RNA) where: Base-Base interactions energy: -341.519 where: short stacking energy: -132.841 Base-Backbone interact. energy: -1.670 local terms energy: -118.894727 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 8.825 (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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -377.869951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.869951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.232313 (E_RNA) where: Base-Base interactions energy: -261.936 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.176 local terms energy: -123.120228 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 7.362 (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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -593.409605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.409605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789817 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -161.508451 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.387 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -534.867748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.661955 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -147.941 Base-Backbone interact. energy: -0.787 local terms energy: -147.927714 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -519.912940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.912940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.621569 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.731 local terms energy: -148.849743 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -39.134 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -520.628513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.077210 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.256 local terms energy: -145.499693 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -515.702948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.702948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.368975 (E_RNA) where: Base-Base interactions energy: -381.269 where: short stacking energy: -139.152 Base-Backbone interact. energy: 1.335 local terms energy: -137.434803 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -38.016 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -505.833395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.104658 (E_RNA) where: Base-Base interactions energy: -375.691 where: short stacking energy: -137.397 Base-Backbone interact. energy: 1.170 local terms energy: -132.583285 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -35.781 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -492.782768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.782768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.549668 (E_RNA) where: Base-Base interactions energy: -360.039 where: short stacking energy: -129.663 Base-Backbone interact. energy: 1.391 local terms energy: -136.902240 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 2.767 (S_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: -438.833108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.833108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.885536 (E_RNA) where: Base-Base interactions energy: -324.977 where: short stacking energy: -112.141 Base-Backbone interact. energy: 2.683 local terms energy: -121.591361 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -31.440 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -386.950468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.950468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.454215 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -101.602 Base-Backbone interact. energy: -0.259 local terms energy: -112.887514 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 9.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -432.824505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.824505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470040 (E_RNA) where: Base-Base interactions energy: -325.485 where: short stacking energy: -114.972 Base-Backbone interact. energy: 0.514 local terms energy: -120.565991 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -594.543121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.543121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.686423 (E_RNA) where: Base-Base interactions energy: -427.692 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.001 local terms energy: -166.993231 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.408 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -537.852808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.939988 (E_RNA) where: Base-Base interactions energy: -387.546 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.488 local terms energy: -150.906201 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -36.568 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: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -530.158127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.158127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380644 (E_RNA) where: Base-Base interactions energy: -385.229 where: short stacking energy: -147.048 Base-Backbone interact. energy: 4.202 local terms energy: -151.352781 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -36.894 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: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -503.634113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.634113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.289954 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -128.341 Base-Backbone interact. energy: -0.144 local terms energy: -139.837604 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -527.505294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.829715 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.086 local terms energy: -138.354564 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -503.183191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.613308 (E_RNA) where: Base-Base interactions energy: -356.466 where: short stacking energy: -128.081 Base-Backbone interact. energy: -0.239 local terms energy: -148.908128 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -42.167 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -479.649459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.737383 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -123.472 Base-Backbone interact. energy: 0.300 local terms energy: -125.085048 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -402.412140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.412140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.930793 (E_RNA) where: Base-Base interactions energy: -294.001 where: short stacking energy: -100.871 Base-Backbone interact. energy: 3.733 local terms energy: -119.663715 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 7.519 (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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -453.528888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.528888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.529507 (E_RNA) where: Base-Base interactions energy: -341.519 where: short stacking energy: -122.718 Base-Backbone interact. energy: 5.482 local terms energy: -122.492102 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 5.001 (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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -440.653594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.653594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.709080 (E_RNA) where: Base-Base interactions energy: -329.863 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.739 local terms energy: -115.301233 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -593.386012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.386012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461114 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.000 local terms energy: -162.419100 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -50.447 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -532.429747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.429747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.989490 (E_RNA) where: Base-Base interactions energy: -388.566 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.244 local terms energy: -144.179211 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -525.521476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.521476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.506657 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -143.184 Base-Backbone interact. energy: 2.396 local terms energy: -139.286885 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -536.436140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.436140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.763070 (E_RNA) where: Base-Base interactions energy: -386.040 where: short stacking energy: -145.719 Base-Backbone interact. energy: -1.055 local terms energy: -149.668205 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -40.093 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -514.879459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.879459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.344623 (E_RNA) where: Base-Base interactions energy: -383.567 where: short stacking energy: -141.585 Base-Backbone interact. energy: -0.193 local terms energy: -134.583822 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -524.819097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.819097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.231626 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -142.008 Base-Backbone interact. energy: -0.101 local terms energy: -141.158817 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 1.413 (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: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -476.549710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.787769 (E_RNA) where: Base-Base interactions energy: -346.790 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.015 local terms energy: -131.982301 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -405.378331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.378331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.939381 (E_RNA) where: Base-Base interactions energy: -305.506 where: short stacking energy: -108.653 Base-Backbone interact. energy: 0.536 local terms energy: -106.969439 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 6.561 (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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -445.984406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.984406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.407899 (E_RNA) where: Base-Base interactions energy: -340.007 where: short stacking energy: -124.879 Base-Backbone interact. energy: -0.823 local terms energy: -119.397409 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -441.815432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.815432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.705908 (E_RNA) where: Base-Base interactions energy: -322.956 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.557 local terms energy: -122.192219 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -32.429 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: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -594.688976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.688976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.082574 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.002 local terms energy: -163.796811 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.195 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -533.977031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.971605 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.300 local terms energy: -142.915871 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -528.132091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.132091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351507 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -137.545 Base-Backbone interact. energy: -0.880 local terms energy: -150.241371 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -38.296 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: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -511.025354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.025354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.713179 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -135.439 Base-Backbone interact. energy: -0.934 local terms energy: -145.597653 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -516.210397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.210397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.834651 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -142.278 Base-Backbone interact. energy: 0.619 local terms energy: -141.487430 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -491.050261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.050261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.983401 (E_RNA) where: Base-Base interactions energy: -353.964 where: short stacking energy: -123.041 Base-Backbone interact. energy: -0.150 local terms energy: -138.870057 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -487.830975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.830975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.900803 (E_RNA) where: Base-Base interactions energy: -374.434 where: short stacking energy: -134.390 Base-Backbone interact. energy: -0.242 local terms energy: -114.223860 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -34.900 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -395.437460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.437460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.814491 (E_RNA) where: Base-Base interactions energy: -281.684 where: short stacking energy: -100.378 Base-Backbone interact. energy: 2.008 local terms energy: -127.138732 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -445.907321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.907321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656735 (E_RNA) where: Base-Base interactions energy: -327.581 where: short stacking energy: -125.373 Base-Backbone interact. energy: -0.313 local terms energy: -125.997065 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -435.403515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.403515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.473781 (E_RNA) where: Base-Base interactions energy: -326.393 where: short stacking energy: -120.242 Base-Backbone interact. energy: 3.404 local terms energy: -117.484822 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -590.393423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775874 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.731 local terms energy: -168.365326 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.028 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: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -538.011811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.011811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.820945 (E_RNA) where: Base-Base interactions energy: -391.579 where: short stacking energy: -148.684 Base-Backbone interact. energy: 0.636 local terms energy: -147.878409 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -534.768157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.197549 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -151.481 Base-Backbone interact. energy: -1.201 local terms energy: -146.856208 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -510.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.891441 (E_RNA) where: Base-Base interactions energy: -371.253 where: short stacking energy: -133.773 Base-Backbone interact. energy: -0.614 local terms energy: -140.023589 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -487.637484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.637484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.868679 (E_RNA) where: Base-Base interactions energy: -357.029 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.661 local terms energy: -133.178385 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -492.230600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.230600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.470593 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -137.827 Base-Backbone interact. energy: 0.745 local terms energy: -122.817663 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -482.491527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.491527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.286360 (E_RNA) where: Base-Base interactions energy: -363.198 where: short stacking energy: -131.553 Base-Backbone interact. energy: 0.278 local terms energy: -121.366586 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -407.957167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.957167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.196215 (E_RNA) where: Base-Base interactions energy: -317.443 where: short stacking energy: -99.446 Base-Backbone interact. energy: 1.974 local terms energy: -98.727787 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -447.019298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.019298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.271319 (E_RNA) where: Base-Base interactions energy: -341.458 where: short stacking energy: -118.449 Base-Backbone interact. energy: 1.721 local terms energy: -110.534720 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.800304 (E_RNA) where: Base-Base interactions energy: -324.870 where: short stacking energy: -117.433 Base-Backbone interact. energy: -0.247 local terms energy: -108.224260 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 7.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -602.272725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424913 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.002 local terms energy: -163.585254 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -51.166 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -538.614624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350579 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.726 local terms energy: -152.186021 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -531.197693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.197693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.388928 (E_RNA) where: Base-Base interactions energy: -382.882 where: short stacking energy: -141.533 Base-Backbone interact. energy: -0.377 local terms energy: -151.129291 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.667768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.667768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.716958 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -147.141 Base-Backbone interact. energy: 1.061 local terms energy: -147.507663 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -41.113 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -487.266150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.266150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.063689 (E_RNA) where: Base-Base interactions energy: -373.496 where: short stacking energy: -136.637 Base-Backbone interact. energy: -0.315 local terms energy: -115.252746 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -502.926226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674684 (E_RNA) where: Base-Base interactions energy: -378.295 where: short stacking energy: -130.982 Base-Backbone interact. energy: 4.028 local terms energy: -129.407518 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -485.249562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.249562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.595750 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -129.451 Base-Backbone interact. energy: 1.393 local terms energy: -121.708105 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -457.069333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.069333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.147326 (E_RNA) where: Base-Base interactions energy: -332.266 where: short stacking energy: -122.007 Base-Backbone interact. energy: 2.850 local terms energy: -131.730652 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.937 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -379.619982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.944962 (E_RNA) where: Base-Base interactions energy: -274.358 where: short stacking energy: -102.504 Base-Backbone interact. energy: 0.415 local terms energy: -119.001602 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 13.325 (S_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: 41 Temperature: 1.350000 Total energy: -451.948072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.948072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.054851 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -121.751 Base-Backbone interact. energy: -1.755 local terms energy: -127.435440 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -603.805854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883309 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.122 local terms energy: -166.836805 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -51.128 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -546.004558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.004558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.805341 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.714 local terms energy: -150.485132 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -535.019934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.019934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341272 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -141.736 Base-Backbone interact. energy: -2.402 local terms energy: -140.013684 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -536.301204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657635 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -138.770 Base-Backbone interact. energy: -0.033 local terms energy: -153.976270 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -40.062 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: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -512.332096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.332096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.984721 (E_RNA) where: Base-Base interactions energy: -381.401 where: short stacking energy: -138.249 Base-Backbone interact. energy: 0.516 local terms energy: -133.098994 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -500.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.982019 (E_RNA) where: Base-Base interactions energy: -375.025 where: short stacking energy: -138.703 Base-Backbone interact. energy: 0.047 local terms energy: -128.003984 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -34.801 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: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -497.207452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.955552 (E_RNA) where: Base-Base interactions energy: -362.773 where: short stacking energy: -136.124 Base-Backbone interact. energy: 0.802 local terms energy: -138.985186 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -430.428219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.428219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.221463 (E_RNA) where: Base-Base interactions energy: -333.216 where: short stacking energy: -113.856 Base-Backbone interact. energy: 4.366 local terms energy: -106.370738 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -29.995 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -471.284015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.284015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.410920 (E_RNA) where: Base-Base interactions energy: -334.525 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.939 local terms energy: -142.946948 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 7.127 (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: 42 Temperature: 1.350000 Total energy: -353.990313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.978608 (E_RNA) where: Base-Base interactions energy: -271.511 where: short stacking energy: -94.896 Base-Backbone interact. energy: 0.489 local terms energy: -89.956797 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 6.988 (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: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -604.435209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.626951 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.001 local terms energy: -173.155928 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.978 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -556.457870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.457870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.608773 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -151.375 Base-Backbone interact. energy: 0.493 local terms energy: -157.174976 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -532.191548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946856 (E_RNA) where: Base-Base interactions energy: -397.864 where: short stacking energy: -144.334 Base-Backbone interact. energy: 0.289 local terms energy: -135.372321 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -527.480459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.480459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.388152 (E_RNA) where: Base-Base interactions energy: -378.010 where: short stacking energy: -143.129 Base-Backbone interact. energy: 1.224 local terms energy: -152.602181 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -39.272 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -524.741500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832211 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.192 local terms energy: -142.902674 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -38.881 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -486.829264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.829264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.453878 (E_RNA) where: Base-Base interactions energy: -349.325 where: short stacking energy: -125.943 Base-Backbone interact. energy: 1.863 local terms energy: -141.991852 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -482.937099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.937099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.197824 (E_RNA) where: Base-Base interactions energy: -348.183 where: short stacking energy: -128.579 Base-Backbone interact. energy: 1.809 local terms energy: -142.823938 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 6.261 (S_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: 43 Temperature: 1.250000 Total energy: -488.328986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.328986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.302581 (E_RNA) where: Base-Base interactions energy: -355.657 where: short stacking energy: -132.801 Base-Backbone interact. energy: 0.095 local terms energy: -139.740717 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -421.642549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.642549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.945291 (E_RNA) where: Base-Base interactions energy: -314.237 where: short stacking energy: -114.449 Base-Backbone interact. energy: 0.916 local terms energy: -113.624560 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -351.701672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.701672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.656753 (E_RNA) where: Base-Base interactions energy: -249.756 where: short stacking energy: -90.034 Base-Backbone interact. energy: 1.894 local terms energy: -113.794845 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 9.955 (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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -598.468982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926639 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.211 local terms energy: -168.724901 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -560.692189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.692189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.797494 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -139.859 Base-Backbone interact. energy: -0.565 local terms energy: -159.045368 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -535.353556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.353556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.606695 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -142.606 Base-Backbone interact. energy: 1.430 local terms energy: -146.344911 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 1.253 (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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -533.252855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.252855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.970475 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -146.596 Base-Backbone interact. energy: 3.289 local terms energy: -148.715289 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -513.587653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.929805 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.271 local terms energy: -131.185422 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -488.556777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.556777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.791273 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.248 local terms energy: -131.907399 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 3.234 (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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -490.135763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.135763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.560280 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -135.044 Base-Backbone interact. energy: 3.939 local terms energy: -126.807682 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -463.239446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.239446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.049225 (E_RNA) where: Base-Base interactions energy: -338.177 where: short stacking energy: -121.612 Base-Backbone interact. energy: 0.442 local terms energy: -128.314975 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.700 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: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -422.715915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.715915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.539461 (E_RNA) where: Base-Base interactions energy: -317.594 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.157 local terms energy: -113.788493 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -361.296607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.296607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.055516 (E_RNA) where: Base-Base interactions energy: -256.902 where: short stacking energy: -94.021 Base-Backbone interact. energy: -1.008 local terms energy: -111.145389 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 7.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -595.458498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.743641 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.000 local terms energy: -158.237121 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -543.623268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.175123 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -149.105 Base-Backbone interact. energy: -0.492 local terms energy: -145.453917 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -38.522 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: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -542.397916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.931296 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.192 local terms energy: -141.331463 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -507.519237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.663553 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.177 local terms energy: -136.129539 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -535.139437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.139437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.546545 (E_RNA) where: Base-Base interactions energy: -397.574 where: short stacking energy: -149.332 Base-Backbone interact. energy: 0.829 local terms energy: -138.801565 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -494.059892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.059892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.660915 (E_RNA) where: Base-Base interactions energy: -367.684 where: short stacking energy: -139.293 Base-Backbone interact. energy: -1.304 local terms energy: -125.672044 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.648 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -483.978343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.978343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.280688 (E_RNA) where: Base-Base interactions energy: -354.391 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.421 local terms energy: -136.468969 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 7.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -418.119571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.119571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.631299 (E_RNA) where: Base-Base interactions energy: -304.890 where: short stacking energy: -110.310 Base-Backbone interact. energy: -1.054 local terms energy: -120.687731 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 8.512 (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: 45 Temperature: 1.300000 Total energy: -461.310882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.310882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.836661 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.600 local terms energy: -117.640415 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -362.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.780064 (E_RNA) where: Base-Base interactions energy: -266.893 where: short stacking energy: -97.203 Base-Backbone interact. energy: -0.301 local terms energy: -105.586018 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 10.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -592.700133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025132 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.000 local terms energy: -163.505198 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -546.374011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.642735 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -129.982 Base-Backbone interact. energy: -1.004 local terms energy: -155.298048 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 2.269 (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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -528.197184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.197184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.496805 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -139.240 Base-Backbone interact. energy: -0.497 local terms energy: -144.425032 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -34.076 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: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -520.583610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.583610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.521801 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.079 local terms energy: -146.929678 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -506.788780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.788780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.167520 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -140.035 Base-Backbone interact. energy: 2.048 local terms energy: -118.089944 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -519.029850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.029850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.461209 (E_RNA) where: Base-Base interactions energy: -396.861 where: short stacking energy: -146.197 Base-Backbone interact. energy: 3.537 local terms energy: -126.137333 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -471.406779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.406779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052598 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -132.923 Base-Backbone interact. energy: 0.712 local terms energy: -110.206196 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -421.386923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.386923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.917601 (E_RNA) where: Base-Base interactions energy: -315.027 where: short stacking energy: -110.801 Base-Backbone interact. energy: 0.210 local terms energy: -115.100556 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -444.955474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.955474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.501224 (E_RNA) where: Base-Base interactions energy: -334.688 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.496 local terms energy: -114.317262 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -335.161890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.161890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.429683 (E_RNA) where: Base-Base interactions energy: -251.784 where: short stacking energy: -89.917 Base-Backbone interact. energy: 2.638 local terms energy: -98.283566 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -596.121585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.121585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.413932 (E_RNA) where: Base-Base interactions energy: -430.239 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.001 local terms energy: -166.173816 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -535.905360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.905360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.501450 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -141.766 Base-Backbone interact. energy: -0.279 local terms energy: -143.906101 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -40.593 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: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -544.670644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.670644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.883715 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -149.288 Base-Backbone interact. energy: -0.856 local terms energy: -148.532527 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 2.213 (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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -530.387050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.387050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.190978 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -144.896 Base-Backbone interact. energy: -1.346 local terms energy: -144.666416 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -513.250302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.696323 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.843 local terms energy: -143.061086 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -501.885631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.885631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.650781 (E_RNA) where: Base-Base interactions energy: -375.389 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.055 local terms energy: -127.206582 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -472.788424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.788424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.629673 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -127.170 Base-Backbone interact. energy: 0.554 local terms energy: -133.289559 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -433.982415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.982415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168486 (E_RNA) where: Base-Base interactions energy: -320.207 where: short stacking energy: -120.716 Base-Backbone interact. energy: 0.858 local terms energy: -122.819460 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 8.186 (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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -456.133618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.133618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.275423 (E_RNA) where: Base-Base interactions energy: -349.479 where: short stacking energy: -123.937 Base-Backbone interact. energy: 0.179 local terms energy: -113.975779 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -38.462 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -393.511903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.511903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.184658 (E_RNA) where: Base-Base interactions energy: -294.213 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.138 local terms energy: -103.833526 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -599.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238859 (E_RNA) where: Base-Base interactions energy: -436.339 where: short stacking energy: -172.549 Base-Backbone interact. energy: -0.011 local terms energy: -163.888796 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -533.999559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.999559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482508 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -146.529 Base-Backbone interact. energy: 0.325 local terms energy: -144.481888 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -39.373 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -538.808408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.808408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354016 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.927 local terms energy: -137.515531 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -537.851998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.851998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.045279 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -144.610 Base-Backbone interact. energy: -1.590 local terms energy: -138.988271 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -40.909 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -525.359011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.359011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.927406 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -150.168 Base-Backbone interact. energy: 0.388 local terms energy: -127.661682 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -502.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007733 (E_RNA) where: Base-Base interactions energy: -377.650 where: short stacking energy: -140.809 Base-Backbone interact. energy: 2.289 local terms energy: -131.646475 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -475.213006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.213006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.901910 (E_RNA) where: Base-Base interactions energy: -353.714 where: short stacking energy: -138.685 Base-Backbone interact. energy: 1.377 local terms energy: -128.503058 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -447.283588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.283588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.540584 (E_RNA) where: Base-Base interactions energy: -335.800 where: short stacking energy: -122.760 Base-Backbone interact. energy: 2.435 local terms energy: -121.175961 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -28.279 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -458.367042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.367042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.005638 (E_RNA) where: Base-Base interactions energy: -343.210 where: short stacking energy: -126.884 Base-Backbone interact. energy: -0.344 local terms energy: -117.451990 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -429.779172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.087652 (E_RNA) where: Base-Base interactions energy: -307.994 where: short stacking energy: -113.749 Base-Backbone interact. energy: -0.651 local terms energy: -128.442079 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 7.308 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -594.392702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.392702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916339 (E_RNA) where: Base-Base interactions energy: -423.499 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.238 local terms energy: -171.178880 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -547.938221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.938221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.226966 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -148.464 Base-Backbone interact. energy: 0.751 local terms energy: -148.562451 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -532.902558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.902558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.455392 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -147.375 Base-Backbone interact. energy: -1.227 local terms energy: -154.552665 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -545.890880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.890880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055501 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -149.854 Base-Backbone interact. energy: -2.166 local terms energy: -139.512274 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -528.148143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.148143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.783422 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.083 local terms energy: -140.101561 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -503.289336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.289336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478180 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -135.431 Base-Backbone interact. energy: 0.389 local terms energy: -137.330889 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 5.189 (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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -463.603953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.603953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.698106 (E_RNA) where: Base-Base interactions energy: -339.873 where: short stacking energy: -129.927 Base-Backbone interact. energy: -0.520 local terms energy: -136.009365 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 12.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -473.159716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.159716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.734720 (E_RNA) where: Base-Base interactions energy: -344.463 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.585 local terms energy: -130.687312 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -398.866330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.866330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.814307 (E_RNA) where: Base-Base interactions energy: -307.677 where: short stacking energy: -110.238 Base-Backbone interact. energy: 4.485 local terms energy: -97.622370 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -424.131337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.131337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.301719 (E_RNA) where: Base-Base interactions energy: -328.888 where: short stacking energy: -116.533 Base-Backbone interact. energy: 0.494 local terms energy: -99.908172 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -30.052 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -597.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194678 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.001 local terms energy: -170.182316 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -559.990242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.990242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.207708 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -146.551 Base-Backbone interact. energy: 0.322 local terms energy: -158.772702 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -532.648545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.213280 (E_RNA) where: Base-Base interactions energy: -395.175 where: short stacking energy: -143.693 Base-Backbone interact. energy: 2.497 local terms energy: -140.535564 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -37.728 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -520.337074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.337074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180485 (E_RNA) where: Base-Base interactions energy: -378.689 where: short stacking energy: -140.498 Base-Backbone interact. energy: 1.264 local terms energy: -143.754979 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -40.012 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -531.666035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.264696 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -149.560 Base-Backbone interact. energy: 0.069 local terms energy: -142.402837 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -501.263594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.263594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.135508 (E_RNA) where: Base-Base interactions energy: -360.789 where: short stacking energy: -135.355 Base-Backbone interact. energy: 2.085 local terms energy: -147.431751 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -473.381054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.381054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.331301 (E_RNA) where: Base-Base interactions energy: -360.489 where: short stacking energy: -139.324 Base-Backbone interact. energy: -0.927 local terms energy: -117.915196 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 5.950 (S_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: -488.080676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.080676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.114040 (E_RNA) where: Base-Base interactions energy: -355.352 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.080 local terms energy: -137.682327 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -393.008327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.008327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.589608 (E_RNA) where: Base-Base interactions energy: -284.745 where: short stacking energy: -109.240 Base-Backbone interact. energy: -2.045 local terms energy: -114.799502 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 8.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -439.397103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.397103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.707273 (E_RNA) where: Base-Base interactions energy: -344.345 where: short stacking energy: -131.152 Base-Backbone interact. energy: -0.240 local terms energy: -101.122574 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -594.213716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.213716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.348893 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.000 local terms energy: -169.626217 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -548.939213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495321 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.747 local terms energy: -145.280886 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -38.058 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: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -535.911644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.911644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.683821 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.398 local terms energy: -142.012120 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -42.922 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -536.022133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.022133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282098 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.052 local terms energy: -139.602839 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -41.432 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -518.831272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.746898 (E_RNA) where: Base-Base interactions energy: -379.834 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.220 local terms energy: -139.693392 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -39.348 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -490.159870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.159870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.067971 (E_RNA) where: Base-Base interactions energy: -371.045 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.103 local terms energy: -120.919136 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.107 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -468.555796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.555796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.332197 (E_RNA) where: Base-Base interactions energy: -346.288 where: short stacking energy: -130.270 Base-Backbone interact. energy: -0.732 local terms energy: -126.312334 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 4.776 (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: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -481.675233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.675233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.039402 (E_RNA) where: Base-Base interactions energy: -348.821 where: short stacking energy: -127.216 Base-Backbone interact. energy: -0.548 local terms energy: -134.670540 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -401.280312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.280312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.592510 (E_RNA) where: Base-Base interactions energy: -292.094 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.330 local terms energy: -122.168832 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 13.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -438.240402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.240402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.645048 (E_RNA) where: Base-Base interactions energy: -336.688 where: short stacking energy: -116.223 Base-Backbone interact. energy: 1.447 local terms energy: -108.404505 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -30.301 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -598.408543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.408543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989337 (E_RNA) where: Base-Base interactions energy: -423.963 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.000 local terms energy: -175.025624 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -52.105 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -550.383087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955674 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -143.481 Base-Backbone interact. energy: -0.966 local terms energy: -154.544336 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -539.084990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.084990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597240 (E_RNA) where: Base-Base interactions energy: -395.325 where: short stacking energy: -152.197 Base-Backbone interact. energy: -0.068 local terms energy: -144.914918 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -519.372699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.372699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.756594 (E_RNA) where: Base-Base interactions energy: -378.692 where: short stacking energy: -137.770 Base-Backbone interact. energy: -0.303 local terms energy: -140.761625 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -518.815865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.161039 (E_RNA) where: Base-Base interactions energy: -379.635 where: short stacking energy: -143.454 Base-Backbone interact. energy: -0.199 local terms energy: -141.326834 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -498.163592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.163592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.713295 (E_RNA) where: Base-Base interactions energy: -362.763 where: short stacking energy: -130.691 Base-Backbone interact. energy: 0.156 local terms energy: -136.106545 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -482.708303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.708303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.566953 (E_RNA) where: Base-Base interactions energy: -355.254 where: short stacking energy: -133.692 Base-Backbone interact. energy: -0.203 local terms energy: -133.109939 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -454.785348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.785348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.800669 (E_RNA) where: Base-Base interactions energy: -340.246 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.748 local terms energy: -124.116127 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -448.193228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.193228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.484053 (E_RNA) where: Base-Base interactions energy: -337.834 where: short stacking energy: -112.102 Base-Backbone interact. energy: -0.465 local terms energy: -111.184580 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -374.320862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.320862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.920722 (E_RNA) where: Base-Base interactions energy: -268.260 where: short stacking energy: -91.621 Base-Backbone interact. energy: -0.869 local terms energy: -111.791264 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 6.600 (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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -595.880921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.880921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038303 (E_RNA) where: Base-Base interactions energy: -429.055 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.001 local terms energy: -166.982366 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -49.773 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -553.933757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.231842 (E_RNA) where: Base-Base interactions energy: -405.592 where: short stacking energy: -154.204 Base-Backbone interact. energy: 0.018 local terms energy: -148.657996 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -539.939728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.939728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730055 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -137.552 Base-Backbone interact. energy: -1.228 local terms energy: -144.846484 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -526.254183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.969784 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -143.297 Base-Backbone interact. energy: -0.001 local terms energy: -141.261215 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -509.456089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229415 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -131.861 Base-Backbone interact. energy: -1.371 local terms energy: -128.627007 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -38.444 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: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -497.073314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.073314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.952052 (E_RNA) where: Base-Base interactions energy: -360.055 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.256 local terms energy: -137.640669 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. 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: -482.950647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.950647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275626 (E_RNA) where: Base-Base interactions energy: -357.340 where: short stacking energy: -137.419 Base-Backbone interact. energy: 0.552 local terms energy: -127.488283 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -439.297005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.297005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.439826 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -113.607 Base-Backbone interact. energy: 2.255 local terms energy: -133.704058 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -32.692 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: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -452.803978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.803978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.679614 (E_RNA) where: Base-Base interactions energy: -325.586 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.660 local terms energy: -132.697255 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -366.016639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.016639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971181 (E_RNA) where: Base-Base interactions energy: -288.682 where: short stacking energy: -91.855 Base-Backbone interact. energy: 3.105 local terms energy: -90.394378 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 9.955 (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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -558.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.193170 (E_RNA) where: Base-Base interactions energy: -407.719 where: short stacking energy: -149.751 Base-Backbone interact. energy: 1.913 local terms energy: -153.388122 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -581.854506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.923748 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.156 local terms energy: -163.276170 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -533.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.439734 (E_RNA) where: Base-Base interactions energy: -393.362 where: short stacking energy: -144.406 Base-Backbone interact. energy: 1.640 local terms energy: -142.718417 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -519.947058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.438771 (E_RNA) where: Base-Base interactions energy: -387.060 where: short stacking energy: -137.585 Base-Backbone interact. energy: 1.896 local terms energy: -137.275235 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -518.757963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.757963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394376 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -143.265 Base-Backbone interact. energy: 1.758 local terms energy: -142.719498 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -499.015512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.065655 (E_RNA) where: Base-Base interactions energy: -366.450 where: short stacking energy: -130.399 Base-Backbone interact. energy: 1.006 local terms energy: -135.622572 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -484.160630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.160630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.107594 (E_RNA) where: Base-Base interactions energy: -353.711 where: short stacking energy: -138.553 Base-Backbone interact. energy: -1.243 local terms energy: -131.152761 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -459.368270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.368270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.209960 (E_RNA) where: Base-Base interactions energy: -323.452 where: short stacking energy: -114.628 Base-Backbone interact. energy: 1.579 local terms energy: -141.337390 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -443.933161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.933161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.217024 (E_RNA) where: Base-Base interactions energy: -323.233 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.545 local terms energy: -132.383656 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -347.934812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.934812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.274476 (E_RNA) where: Base-Base interactions energy: -248.154 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.036 local terms energy: -109.084546 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 9.340 (S_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: 55 Temperature: 0.900000 Total energy: -552.977297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.977297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102191 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -148.393 Base-Backbone interact. energy: 3.987 local terms energy: -151.216168 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -40.062 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -586.783023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.783023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.948707 (E_RNA) where: Base-Base interactions energy: -413.426 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.004 local terms energy: -173.518804 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -544.575071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.575071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.978272 (E_RNA) where: Base-Base interactions energy: -407.005 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.485 local terms energy: -137.488492 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -520.072025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.072025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490567 (E_RNA) where: Base-Base interactions energy: -378.875 where: short stacking energy: -139.147 Base-Backbone interact. energy: -1.337 local terms energy: -143.278497 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -38.320 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -527.508202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.508202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.514441 (E_RNA) where: Base-Base interactions energy: -390.736 where: short stacking energy: -148.930 Base-Backbone interact. energy: 1.262 local terms energy: -140.040921 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -41.715 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -495.731472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.731472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.798429 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -137.148 Base-Backbone interact. energy: -1.257 local terms energy: -123.832817 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -481.476361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.354063 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -126.208 Base-Backbone interact. energy: 0.385 local terms energy: -132.850295 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -454.008162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.008162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.290802 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.172 local terms energy: -119.463640 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -448.891753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.891753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.272090 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.069 local terms energy: -121.239976 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -373.812483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.812483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.305628 (E_RNA) where: Base-Base interactions energy: -265.773 where: short stacking energy: -96.861 Base-Backbone interact. energy: 3.819 local terms energy: -122.351078 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -32.933 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -597.033359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.033359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131493 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.001 local terms energy: -169.379773 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -50.440 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: 56 Temperature: 0.950000 Total energy: -552.562440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.562440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900563 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.018 local terms energy: -143.356406 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -538.558502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997614 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -147.031 Base-Backbone interact. energy: -1.372 local terms energy: -136.495880 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -531.196625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.196625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.062329 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -135.569 Base-Backbone interact. energy: 1.430 local terms energy: -144.796464 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -38.478 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -515.263867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.263867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.813827 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -139.667 Base-Backbone interact. energy: -1.705 local terms energy: -133.127932 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -510.050532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.050532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303181 (E_RNA) where: Base-Base interactions energy: -360.565 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.362 local terms energy: -150.376533 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -484.048158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.850749 (E_RNA) where: Base-Base interactions energy: -351.450 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.048 local terms energy: -133.352914 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -453.524846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.524846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.708472 (E_RNA) where: Base-Base interactions energy: -323.791 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.431 local terms energy: -137.638445 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -457.835392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.835392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.990684 (E_RNA) where: Base-Base interactions energy: -343.516 where: short stacking energy: -123.323 Base-Backbone interact. energy: -0.275 local terms energy: -116.200361 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -35.794 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -378.940375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.940375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.522920 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -105.294 Base-Backbone interact. energy: 7.576 local terms energy: -114.018533 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 13.583 (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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -594.218326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431505 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.042 local terms energy: -165.684016 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.000 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -555.901959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.901959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.099334 (E_RNA) where: Base-Base interactions energy: -407.779 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.031 local terms energy: -148.288709 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -529.142578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.142578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155175 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -140.692 Base-Backbone interact. energy: -1.270 local terms energy: -144.317943 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -536.246535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.246535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.343992 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -139.188 Base-Backbone interact. energy: -1.189 local terms energy: -147.004622 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -501.473615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.473615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.499170 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -133.268 Base-Backbone interact. energy: 0.579 local terms energy: -133.774421 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -41.228 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -483.092628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.092628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.624274 (E_RNA) where: Base-Base interactions energy: -349.171 where: short stacking energy: -128.949 Base-Backbone interact. energy: 0.732 local terms energy: -141.184856 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -34.749 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: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -501.688071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357640 (E_RNA) where: Base-Base interactions energy: -367.858 where: short stacking energy: -137.651 Base-Backbone interact. energy: 0.569 local terms energy: -138.069231 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -470.178146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.178146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.047045 (E_RNA) where: Base-Base interactions energy: -341.107 where: short stacking energy: -117.616 Base-Backbone interact. energy: 0.956 local terms energy: -133.896321 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 3.869 (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: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -435.060448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.060448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.468308 (E_RNA) where: Base-Base interactions energy: -320.181 where: short stacking energy: -117.410 Base-Backbone interact. energy: 0.145 local terms energy: -120.431646 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -391.337739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.337739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.142057 (E_RNA) where: Base-Base interactions energy: -287.334 where: short stacking energy: -105.685 Base-Backbone interact. energy: 0.719 local terms energy: -113.527389 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -594.937695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636971 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.733671 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.179 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: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -554.837515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.837515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102807 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -148.785 Base-Backbone interact. energy: 1.443 local terms energy: -156.565201 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -528.955752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.955752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.833226 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -138.940 Base-Backbone interact. energy: -1.138 local terms energy: -152.207766 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -533.017583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.017583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420532 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.046 local terms energy: -145.609222 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -510.887908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.887908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.235397 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -136.258 Base-Backbone interact. energy: 2.454 local terms energy: -133.567482 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -510.563327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.563327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237395 (E_RNA) where: Base-Base interactions energy: -371.499 where: short stacking energy: -133.521 Base-Backbone interact. energy: 2.072 local terms energy: -141.810198 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -489.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.754048 (E_RNA) where: Base-Base interactions energy: -374.272 where: short stacking energy: -135.923 Base-Backbone interact. energy: 1.613 local terms energy: -118.095172 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.236 (S_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: 58 Temperature: 1.250000 Total energy: -471.164677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.164677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.491337 (E_RNA) where: Base-Base interactions energy: -333.874 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.547 local terms energy: -138.070208 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -382.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.503315 (E_RNA) where: Base-Base interactions energy: -297.028 where: short stacking energy: -106.445 Base-Backbone interact. energy: 3.705 local terms energy: -99.179510 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 10.431 (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: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -437.132287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.132287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.360209 (E_RNA) where: Base-Base interactions energy: -318.161 where: short stacking energy: -120.709 Base-Backbone interact. energy: -1.092 local terms energy: -125.108038 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -589.051295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.051295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.158839 (E_RNA) where: Base-Base interactions energy: -424.400 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.001 local terms energy: -164.757234 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.491 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -545.909987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.909987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.190084 (E_RNA) where: Base-Base interactions energy: -401.349 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.363 local terms energy: -144.477681 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -37.097 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -552.383737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.383737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664636 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -156.751 Base-Backbone interact. energy: 0.344 local terms energy: -146.289921 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -530.349527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.240318 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.115 local terms energy: -151.516915 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -514.132770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.132770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.009089 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.460 local terms energy: -142.826460 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 1.876 (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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -494.412411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.412411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.569090 (E_RNA) where: Base-Base interactions energy: -365.964 where: short stacking energy: -127.971 Base-Backbone interact. energy: 1.703 local terms energy: -132.308332 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 2.157 (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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -505.668970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.668970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519393 (E_RNA) where: Base-Base interactions energy: -362.953 where: short stacking energy: -132.927 Base-Backbone interact. energy: -0.400 local terms energy: -145.167303 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -402.524152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.524152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.714378 (E_RNA) where: Base-Base interactions energy: -302.971 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.889 local terms energy: -111.854330 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 13.190 (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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -466.692829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.692829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.130407 (E_RNA) where: Base-Base interactions energy: -341.123 where: short stacking energy: -124.252 Base-Backbone interact. energy: -0.160 local terms energy: -128.847185 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -472.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.523039 (E_RNA) where: Base-Base interactions energy: -354.454 where: short stacking energy: -135.827 Base-Backbone interact. energy: -1.099 local terms energy: -125.969752 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -583.252749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.252749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.519375 (E_RNA) where: Base-Base interactions energy: -418.459 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.000 local terms energy: -165.060270 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -544.556008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.556008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.438173 (E_RNA) where: Base-Base interactions energy: -391.717 where: short stacking energy: -146.689 Base-Backbone interact. energy: 0.205 local terms energy: -153.925979 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -547.887416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.887416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.212435 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.092 local terms energy: -146.700660 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -43.072 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -535.543442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.543442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250933 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -146.418 Base-Backbone interact. energy: 2.322 local terms energy: -138.164627 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -495.888157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.888157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.953579 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -132.903 Base-Backbone interact. energy: 0.242 local terms energy: -125.222080 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -503.736782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.736782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.778955 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -141.321 Base-Backbone interact. energy: 0.705 local terms energy: -122.889846 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -35.343 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -502.389304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.389304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.113893 (E_RNA) where: Base-Base interactions energy: -362.442 where: short stacking energy: -124.718 Base-Backbone interact. energy: -0.899 local terms energy: -140.772385 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -37.972 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -402.367212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.367212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.722329 (E_RNA) where: Base-Base interactions energy: -291.644 where: short stacking energy: -111.762 Base-Backbone interact. energy: 1.511 local terms energy: -127.588967 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 15.355 (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: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -468.487377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.492675 (E_RNA) where: Base-Base interactions energy: -343.323 where: short stacking energy: -131.650 Base-Backbone interact. energy: -0.637 local terms energy: -127.532837 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -40.154 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -448.213843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.208123 (E_RNA) where: Base-Base interactions energy: -326.710 where: short stacking energy: -124.437 Base-Backbone interact. energy: -1.339 local terms energy: -128.139845 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -595.879944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.078920 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.004 local terms energy: -162.853507 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -550.730566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.730566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573677 (E_RNA) where: Base-Base interactions energy: -394.011 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.237 local terms energy: -157.326138 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -40.098 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: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -542.912569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.912569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.311277 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -146.817 Base-Backbone interact. energy: 1.119 local terms energy: -157.819879 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -507.590912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.590912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.017801 (E_RNA) where: Base-Base interactions energy: -383.211 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.294 local terms energy: -128.512965 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -514.303943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.303943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.223488 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -136.609 Base-Backbone interact. energy: -0.167 local terms energy: -147.793063 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -36.382 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -516.166243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.166243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.097600 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -139.086 Base-Backbone interact. energy: -0.045 local terms energy: -139.491453 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -490.150278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.150278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.334527 (E_RNA) where: Base-Base interactions energy: -360.678 where: short stacking energy: -131.858 Base-Backbone interact. energy: 0.532 local terms energy: -134.188909 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -479.307512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.284892 (E_RNA) where: Base-Base interactions energy: -349.725 where: short stacking energy: -133.534 Base-Backbone interact. energy: -0.192 local terms energy: -133.367730 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -393.694086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.694086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.298067 (E_RNA) where: Base-Base interactions energy: -288.141 where: short stacking energy: -107.152 Base-Backbone interact. energy: -1.849 local terms energy: -113.308367 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 9.604 (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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -456.578175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.422674 (E_RNA) where: Base-Base interactions energy: -337.791 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.371 local terms energy: -127.261434 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 8.844 (S_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: 62 Temperature: 0.900000 Total energy: -593.627620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.870772 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.213 local terms energy: -164.748877 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.449 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: 62 Temperature: 0.950000 Total energy: -555.055385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.055385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408803 (E_RNA) where: Base-Base interactions energy: -405.064 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.227 local terms energy: -150.117858 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -41.912 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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -542.113386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.113386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031785 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -147.524 Base-Backbone interact. energy: -1.855 local terms energy: -147.446657 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -525.966256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.776296 (E_RNA) where: Base-Base interactions energy: -379.910 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.339 local terms energy: -146.527584 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -38.215 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -528.254769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.254769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360029 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -137.333 Base-Backbone interact. energy: -0.554 local terms energy: -150.310858 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -39.771 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: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -511.690004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.690004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.533201 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -137.784 Base-Backbone interact. energy: -0.244 local terms energy: -130.640737 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -506.957671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.377718 (E_RNA) where: Base-Base interactions energy: -369.295 where: short stacking energy: -136.499 Base-Backbone interact. energy: 0.005 local terms energy: -140.088184 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -480.015627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.015627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.065951 (E_RNA) where: Base-Base interactions energy: -346.612 where: short stacking energy: -126.271 Base-Backbone interact. energy: 2.850 local terms energy: -139.303577 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -439.796698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.796698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.397567 (E_RNA) where: Base-Base interactions energy: -333.069 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.356 local terms energy: -113.979343 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -385.763241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.786413 (E_RNA) where: Base-Base interactions energy: -283.905 where: short stacking energy: -110.331 Base-Backbone interact. energy: 0.565 local terms energy: -120.446354 where: bonds (distance) C4'-P energy: -10.315 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 18.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -598.782160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.876617 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.000 local terms energy: -164.528943 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -47.344 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -558.463164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.808453 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -155.416 Base-Backbone interact. energy: 2.735 local terms energy: -147.919975 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -43.548 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -534.463533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.774866 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.181 local terms energy: -146.030686 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -536.375684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.838644 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.884 local terms energy: -147.822740 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -516.575377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.685489 (E_RNA) where: Base-Base interactions energy: -377.993 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.220 local terms energy: -139.472794 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -37.293 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -514.420091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.420091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.012679 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -131.349 Base-Backbone interact. energy: -1.689 local terms energy: -139.535995 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -498.875145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.875145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.884054 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.654 local terms energy: -140.667820 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -475.500593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.500593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.307624 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -133.326 Base-Backbone interact. energy: 2.204 local terms energy: -125.702885 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -460.384588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.384588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.688391 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -117.420 Base-Backbone interact. energy: 0.693 local terms energy: -127.116921 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -380.052085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.052085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.918357 (E_RNA) where: Base-Base interactions energy: -283.031 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.345 local terms energy: -116.541958 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 19.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -592.938105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.938105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.202458 (E_RNA) where: Base-Base interactions energy: -421.727 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.001 local terms energy: -171.474677 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -51.503 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: 64 Temperature: 0.950000 Total energy: -554.900968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.260062 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -157.353 Base-Backbone interact. energy: 0.394 local terms energy: -152.410994 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -43.180 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -537.844863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.844863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.284447 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.597 local terms energy: -149.466916 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -36.971 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -520.026665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.026665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.189901 (E_RNA) where: Base-Base interactions energy: -380.397 where: short stacking energy: -142.058 Base-Backbone interact. energy: 1.196 local terms energy: -143.988679 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -518.894407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.894407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554380 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -131.202 Base-Backbone interact. energy: 1.815 local terms energy: -149.930372 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -37.768 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -519.457916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.457916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.881716 (E_RNA) where: Base-Base interactions energy: -388.709 where: short stacking energy: -141.620 Base-Backbone interact. energy: -0.945 local terms energy: -132.228145 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -495.821320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.821320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.919923 (E_RNA) where: Base-Base interactions energy: -364.718 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.349 local terms energy: -135.853116 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -504.522383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.301033 (E_RNA) where: Base-Base interactions energy: -369.308 where: short stacking energy: -139.178 Base-Backbone interact. energy: -0.116 local terms energy: -136.877631 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -456.817445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.817445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.652785 (E_RNA) where: Base-Base interactions energy: -338.199 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.254 local terms energy: -121.199197 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -377.941982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.941982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.298152 (E_RNA) where: Base-Base interactions energy: -289.062 where: short stacking energy: -121.281 Base-Backbone interact. energy: 0.075 local terms energy: -104.311337 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 15.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -597.997754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271450 (E_RNA) where: Base-Base interactions energy: -438.521 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.001 local terms energy: -159.750055 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -562.942103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411735 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.264 local terms energy: -151.232410 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -545.017400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618902 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.218 local terms energy: -139.922978 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -40.473 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -526.661008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.661008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.118859 (E_RNA) where: Base-Base interactions energy: -394.786 where: short stacking energy: -145.399 Base-Backbone interact. energy: 0.747 local terms energy: -133.079990 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -518.408806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.408806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.900157 (E_RNA) where: Base-Base interactions energy: -381.256 where: short stacking energy: -144.075 Base-Backbone interact. energy: 1.860 local terms energy: -144.504043 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 5.491 (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: 65 Temperature: 1.150000 Total energy: -518.228241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.228241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601930 (E_RNA) where: Base-Base interactions energy: -368.165 where: short stacking energy: -128.484 Base-Backbone interact. energy: -1.047 local terms energy: -149.390619 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -479.431836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.431836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.931334 (E_RNA) where: Base-Base interactions energy: -345.966 where: short stacking energy: -124.899 Base-Backbone interact. energy: 0.348 local terms energy: -137.313537 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -491.577089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.577089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.357996 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -136.912 Base-Backbone interact. energy: -1.059 local terms energy: -127.330545 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -452.242939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.242939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.537099 (E_RNA) where: Base-Base interactions energy: -351.913 where: short stacking energy: -129.230 Base-Backbone interact. energy: -0.384 local terms energy: -104.667425 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -372.878347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.878347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.675668 (E_RNA) where: Base-Base interactions energy: -282.247 where: short stacking energy: -109.051 Base-Backbone interact. energy: -0.578 local terms energy: -98.851106 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -24.757 Dist. restrs. and SS energy: 8.797 (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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -592.178997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.564002 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.124 local terms energy: -161.658882 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -552.912705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648308 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.091 local terms energy: -149.996172 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -531.199162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.199162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.848308 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -141.210 Base-Backbone interact. energy: -0.270 local terms energy: -139.601909 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -535.182123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804294 (E_RNA) where: Base-Base interactions energy: -387.488 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.474 local terms energy: -147.842695 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -39.196 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -520.078843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.078843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.000052 (E_RNA) where: Base-Base interactions energy: -388.141 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.263 local terms energy: -132.595624 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -522.220772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.220772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.374172 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -145.160 Base-Backbone interact. energy: 1.690 local terms energy: -132.057480 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -505.523135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.154912 (E_RNA) where: Base-Base interactions energy: -363.032 where: short stacking energy: -133.582 Base-Backbone interact. energy: -1.378 local terms energy: -141.745006 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -455.496054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.496054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.502790 (E_RNA) where: Base-Base interactions energy: -338.633 where: short stacking energy: -129.787 Base-Backbone interact. energy: 4.181 local terms energy: -123.050840 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -33.669 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -450.429688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.429688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.032241 (E_RNA) where: Base-Base interactions energy: -346.866 where: short stacking energy: -124.305 Base-Backbone interact. energy: -0.316 local terms energy: -105.958697 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -355.644825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.644825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.113566 (E_RNA) where: Base-Base interactions energy: -248.366 where: short stacking energy: -89.844 Base-Backbone interact. energy: -1.312 local terms energy: -113.436027 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -596.085071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213945 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.241 local terms energy: -159.339301 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.312 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: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -540.868589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.080804 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.877 local terms energy: -157.059655 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -562.531258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.987277 (E_RNA) where: Base-Base interactions energy: -412.262 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.058 local terms energy: -150.667613 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -43.813 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -533.599735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.599735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493959 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -140.274 Base-Backbone interact. energy: -2.412 local terms energy: -145.249418 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -513.530550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.530550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565324 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -135.274 Base-Backbone interact. energy: -0.793 local terms energy: -146.646011 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -513.684536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.493338 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -135.661 Base-Backbone interact. energy: -1.608 local terms energy: -137.330800 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -503.205173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.205173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726821 (E_RNA) where: Base-Base interactions energy: -381.651 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.487 local terms energy: -121.588632 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -44.939 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -478.500971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.500971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.004715 (E_RNA) where: Base-Base interactions energy: -351.150 where: short stacking energy: -121.924 Base-Backbone interact. energy: -0.445 local terms energy: -129.180437 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -444.433013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.433013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.654435 (E_RNA) where: Base-Base interactions energy: -325.021 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.637 local terms energy: -127.997103 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 9.221 (S_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: 67 Temperature: 1.350000 Total energy: -367.943271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.943271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.411637 (E_RNA) where: Base-Base interactions energy: -281.173 where: short stacking energy: -101.989 Base-Backbone interact. energy: 2.050 local terms energy: -103.289044 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 14.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -598.556994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.556994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642172 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.002 local terms energy: -164.557570 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -545.861127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.861127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.986765 (E_RNA) where: Base-Base interactions energy: -392.561 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.975 local terms energy: -154.450583 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -553.713766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.272926 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -157.251 Base-Backbone interact. energy: 0.711 local terms energy: -145.296226 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -42.898 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -535.642683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.642683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519767 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.875 local terms energy: -148.203203 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.064 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -525.309135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.893405 (E_RNA) where: Base-Base interactions energy: -386.380 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.160 local terms energy: -139.353117 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -40.385 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -505.750244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.709395 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -137.478 Base-Backbone interact. energy: 0.119 local terms energy: -134.618547 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -527.086607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.678734 (E_RNA) where: Base-Base interactions energy: -390.840 where: short stacking energy: -142.380 Base-Backbone interact. energy: 1.039 local terms energy: -137.877363 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -495.115562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.803069 (E_RNA) where: Base-Base interactions energy: -362.936 where: short stacking energy: -134.539 Base-Backbone interact. energy: 0.260 local terms energy: -135.127962 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -418.954414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.997594 (E_RNA) where: Base-Base interactions energy: -315.369 where: short stacking energy: -122.823 Base-Backbone interact. energy: -0.597 local terms energy: -109.031116 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -349.005382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.005382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.974225 (E_RNA) where: Base-Base interactions energy: -270.382 where: short stacking energy: -101.385 Base-Backbone interact. energy: 4.579 local terms energy: -93.171397 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -2.540 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 9.969 (S_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: 69 Temperature: 0.900000 Total energy: -597.712403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998679 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.001 local terms energy: -168.101948 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -49.057 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -565.005601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.005601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203600 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.270 local terms energy: -151.706346 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -537.266008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.266008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.514154 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -134.461 Base-Backbone interact. energy: -0.328 local terms energy: -156.654411 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -42.962 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -520.646513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956403 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -144.323 Base-Backbone interact. energy: 1.891 local terms energy: -132.954648 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -37.492 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -529.236059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.236059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178650 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -144.245 Base-Backbone interact. energy: 1.365 local terms energy: -145.085338 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -518.051039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.282148 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -141.591 Base-Backbone interact. energy: 1.133 local terms energy: -136.827552 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -39.080 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -488.691370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.691370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.046760 (E_RNA) where: Base-Base interactions energy: -350.104 where: short stacking energy: -128.684 Base-Backbone interact. energy: -1.302 local terms energy: -139.640722 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.337 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -501.623542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.091124 (E_RNA) where: Base-Base interactions energy: -373.062 where: short stacking energy: -132.517 Base-Backbone interact. energy: 0.990 local terms energy: -130.019356 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -35.199 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: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -444.013061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.013061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.669626 (E_RNA) where: Base-Base interactions energy: -332.536 where: short stacking energy: -120.015 Base-Backbone interact. energy: 2.183 local terms energy: -122.358950 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -341.221659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.221659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.394719 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -93.924 Base-Backbone interact. energy: -0.497 local terms energy: -103.189818 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -20.123 Dist. restrs. and SS energy: 12.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -591.319886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.539956 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.005 local terms energy: -162.602328 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -558.809835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447074 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -156.929 Base-Backbone interact. energy: -0.013 local terms energy: -151.163700 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -44.872 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -529.195097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.195097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.672016 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -137.618 Base-Backbone interact. energy: -0.948 local terms energy: -146.931259 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -530.283947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184231 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.261 local terms energy: -143.359176 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -513.488882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.488882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890788 (E_RNA) where: Base-Base interactions energy: -378.149 where: short stacking energy: -133.462 Base-Backbone interact. energy: -0.828 local terms energy: -135.913388 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -501.128703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.128703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566435 (E_RNA) where: Base-Base interactions energy: -372.720 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.462 local terms energy: -130.384259 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -37.148 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: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -501.180102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.180102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.363800 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -133.857 Base-Backbone interact. energy: -0.591 local terms energy: -136.199607 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -495.446630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.446630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.249664 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -132.364 Base-Backbone interact. energy: -0.896 local terms energy: -126.829589 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -447.230962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.230962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217458 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -124.539 Base-Backbone interact. energy: 0.310 local terms energy: -132.772580 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -361.000309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.000309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.692349 (E_RNA) where: Base-Base interactions energy: -260.503 where: short stacking energy: -98.818 Base-Backbone interact. energy: -2.643 local terms energy: -112.545890 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 14.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -590.041170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.041170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.246694 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.001 local terms energy: -166.841410 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -52.366 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -539.095681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.095681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.351308 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -140.631 Base-Backbone interact. energy: 0.017 local terms energy: -150.810707 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -550.874046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.874046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.042939 (E_RNA) where: Base-Base interactions energy: -406.498 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.009 local terms energy: -144.535124 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -535.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142933 (E_RNA) where: Base-Base interactions energy: -398.302 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.553 local terms energy: -137.287308 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -506.596902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.596902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.825078 (E_RNA) where: Base-Base interactions energy: -370.275 where: short stacking energy: -137.034 Base-Backbone interact. energy: -1.136 local terms energy: -136.414264 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.836 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -498.008501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.008501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.627861 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -131.815 Base-Backbone interact. energy: 1.173 local terms energy: -133.456196 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -509.728538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.728538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.573425 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -137.935 Base-Backbone interact. energy: 1.216 local terms energy: -137.300929 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -488.225408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.735094 (E_RNA) where: Base-Base interactions energy: -361.485 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.349 local terms energy: -126.900705 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -454.665118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.665118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.300400 (E_RNA) where: Base-Base interactions energy: -349.817 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.659 local terms energy: -116.628141 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -356.682350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.682350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.183131 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -91.445 Base-Backbone interact. energy: -0.636 local terms energy: -117.255388 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -598.561196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.561196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.642610 (E_RNA) where: Base-Base interactions energy: -431.855 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.000 local terms energy: -166.787518 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -51.155 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -538.454100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.454100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.768334 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -140.475 Base-Backbone interact. energy: -1.186 local terms energy: -133.951498 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -543.731735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269605 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.271 local terms energy: -149.601718 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -547.281518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.565611 (E_RNA) where: Base-Base interactions energy: -405.190 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.031 local terms energy: -142.344848 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -532.723598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.723598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517306 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -151.442 Base-Backbone interact. energy: 1.017 local terms energy: -140.203488 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -509.037475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.037475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.678976 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -140.961 Base-Backbone interact. energy: 3.066 local terms energy: -132.139883 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.849 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -493.381222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.381222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.587345 (E_RNA) where: Base-Base interactions energy: -364.557 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.485 local terms energy: -131.545671 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 3.206 (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: 72 Temperature: 1.250000 Total energy: -498.856647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.856647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.393118 (E_RNA) where: Base-Base interactions energy: -365.473 where: short stacking energy: -127.217 Base-Backbone interact. energy: -1.043 local terms energy: -132.876820 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -461.292859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.908913 (E_RNA) where: Base-Base interactions energy: -342.136 where: short stacking energy: -130.067 Base-Backbone interact. energy: 0.707 local terms energy: -131.028582 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -347.781649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.781649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.045035 (E_RNA) where: Base-Base interactions energy: -257.423 where: short stacking energy: -90.247 Base-Backbone interact. energy: -0.579 local terms energy: -109.042360 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 19.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -595.685942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348085 (E_RNA) where: Base-Base interactions energy: -432.268 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.001 local terms energy: -164.079319 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -49.785 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -538.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.753481 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -150.746 Base-Backbone interact. energy: 3.335 local terms energy: -142.263929 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -527.794167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.794167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.286657 (E_RNA) where: Base-Base interactions energy: -399.714 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.265 local terms energy: -128.307920 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -36.104 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -539.412664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.412664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.974994 (E_RNA) where: Base-Base interactions energy: -393.638 where: short stacking energy: -146.850 Base-Backbone interact. energy: 0.511 local terms energy: -146.848086 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -527.141994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.141994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604982 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -142.213 Base-Backbone interact. energy: -0.940 local terms energy: -137.075215 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -508.476007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.476007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.683350 (E_RNA) where: Base-Base interactions energy: -374.383 where: short stacking energy: -138.067 Base-Backbone interact. energy: -1.076 local terms energy: -135.224727 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -40.775 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -492.745089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.745089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.975670 (E_RNA) where: Base-Base interactions energy: -365.371 where: short stacking energy: -130.951 Base-Backbone interact. energy: -0.267 local terms energy: -129.337465 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -485.783021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.117444 (E_RNA) where: Base-Base interactions energy: -352.427 where: short stacking energy: -139.485 Base-Backbone interact. energy: -0.602 local terms energy: -136.088045 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -462.206442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.206442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.029685 (E_RNA) where: Base-Base interactions energy: -344.675 where: short stacking energy: -127.508 Base-Backbone interact. energy: -0.202 local terms energy: -125.779295 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -359.494341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.494341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.239820 (E_RNA) where: Base-Base interactions energy: -262.141 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.412 local terms energy: -106.686736 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 9.745 (S_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: 74 Temperature: 0.900000 Total energy: -597.208616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.208616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.454089 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.000 local terms energy: -169.109586 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.355 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -550.098180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.098180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892222 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.112 local terms energy: -150.358579 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -546.387841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.387841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.802266 (E_RNA) where: Base-Base interactions energy: -409.361 where: short stacking energy: -150.727 Base-Backbone interact. energy: 0.578 local terms energy: -138.019708 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -532.561503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.579098 (E_RNA) where: Base-Base interactions energy: -380.932 where: short stacking energy: -139.224 Base-Backbone interact. energy: 0.077 local terms energy: -153.724151 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -515.434450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.434450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.868223 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -136.374 Base-Backbone interact. energy: -2.229 local terms energy: -139.364676 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -495.212069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.212069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.817130 (E_RNA) where: Base-Base interactions energy: -354.581 where: short stacking energy: -129.409 Base-Backbone interact. energy: 0.569 local terms energy: -143.805288 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -504.810296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.986924 (E_RNA) where: Base-Base interactions energy: -369.901 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.647 local terms energy: -135.438897 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -40.795 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -489.361795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.361795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.918797 (E_RNA) where: Base-Base interactions energy: -346.370 where: short stacking energy: -128.400 Base-Backbone interact. energy: -0.052 local terms energy: -145.497214 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -36.871 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -466.646426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.646426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.530238 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -133.074 Base-Backbone interact. energy: -1.295 local terms energy: -109.720151 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -343.391547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.391547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.590200 (E_RNA) where: Base-Base interactions energy: -255.731 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.182 local terms energy: -99.678185 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -594.131623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.131623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267653 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.003 local terms energy: -165.014626 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.201 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: 75 Temperature: 0.950000 Total energy: -557.869562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031014 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.173 local terms energy: -150.730361 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -556.558847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.558847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.950719 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.501 local terms energy: -149.927854 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -43.131 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -533.501779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.501779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.305404 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -139.808 Base-Backbone interact. energy: 0.701 local terms energy: -144.725590 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -511.678160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.678160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575616 (E_RNA) where: Base-Base interactions energy: -378.628 where: short stacking energy: -137.767 Base-Backbone interact. energy: -1.172 local terms energy: -134.775687 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -512.488740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.488740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.481548 (E_RNA) where: Base-Base interactions energy: -385.903 where: short stacking energy: -137.869 Base-Backbone interact. energy: 0.109 local terms energy: -127.688363 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -38.293 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -493.296378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.296378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.048186 (E_RNA) where: Base-Base interactions energy: -366.870 where: short stacking energy: -138.322 Base-Backbone interact. energy: -1.454 local terms energy: -129.723834 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -482.259903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.259903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.271864 (E_RNA) where: Base-Base interactions energy: -363.084 where: short stacking energy: -121.997 Base-Backbone interact. energy: 2.423 local terms energy: -122.610816 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -471.370778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.370778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.310419 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -132.569 Base-Backbone interact. energy: -1.186 local terms energy: -120.044914 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -356.414263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.414263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.319892 (E_RNA) where: Base-Base interactions energy: -256.651 where: short stacking energy: -90.945 Base-Backbone interact. energy: -1.610 local terms energy: -111.059121 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 12.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -565.992368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.992368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.231839 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -153.936 Base-Backbone interact. energy: 0.421 local terms energy: -156.639354 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -42.227 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: 76 Temperature: 0.950000 Total energy: -596.227735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.258590 (E_RNA) where: Base-Base interactions energy: -429.896 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.006 local terms energy: -166.356930 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -52.127 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -549.935135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.341147 (E_RNA) where: Base-Base interactions energy: -397.337 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.717 local terms energy: -152.287473 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -525.569687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.569687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.459721 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -142.084 Base-Backbone interact. energy: -1.077 local terms energy: -137.322072 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -532.523660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.523660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.488724 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -135.565 Base-Backbone interact. energy: -1.747 local terms energy: -149.523530 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -42.331 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -499.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.222578 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -127.822 Base-Backbone interact. energy: 0.150 local terms energy: -144.915731 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 3.927 (S_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: 76 Temperature: 1.200000 Total energy: -507.431905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.431905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.940500 (E_RNA) where: Base-Base interactions energy: -375.199 where: short stacking energy: -138.817 Base-Backbone interact. energy: 3.106 local terms energy: -135.847627 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.256 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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -484.720661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.720661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.174802 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.816 local terms energy: -130.697811 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -485.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.625860 (E_RNA) where: Base-Base interactions energy: -343.447 where: short stacking energy: -127.575 Base-Backbone interact. energy: 0.399 local terms energy: -145.578631 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -324.301872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.022240 (E_RNA) where: Base-Base interactions energy: -232.456 where: short stacking energy: -86.413 Base-Backbone interact. energy: 1.025 local terms energy: -105.591518 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 12.720 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -561.801954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.801954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.263046 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.202 local terms energy: -157.552481 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -549.119194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.119194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.380320 (E_RNA) where: Base-Base interactions energy: -405.410 where: short stacking energy: -148.980 Base-Backbone interact. energy: -1.390 local terms energy: -142.580087 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -592.225927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383820 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.008 local terms energy: -168.512879 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -527.167389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.167389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.913553 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -137.622 Base-Backbone interact. energy: 0.811 local terms energy: -146.239893 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.407 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: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -538.661848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183765 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -143.114 Base-Backbone interact. energy: -1.117 local terms energy: -145.672757 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -513.867462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.867462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.372777 (E_RNA) where: Base-Base interactions energy: -377.931 where: short stacking energy: -139.346 Base-Backbone interact. energy: 4.166 local terms energy: -141.608534 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -482.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.931964 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.963 local terms energy: -120.326849 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -37.693 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: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -460.010320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.010320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.372055 (E_RNA) where: Base-Base interactions energy: -350.493 where: short stacking energy: -128.035 Base-Backbone interact. energy: 1.001 local terms energy: -112.353378 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -476.766258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.766258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.043536 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -127.307 Base-Backbone interact. energy: 0.091 local terms energy: -129.444417 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -315.696526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.696526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.223578 (E_RNA) where: Base-Base interactions energy: -226.659 where: short stacking energy: -81.400 Base-Backbone interact. energy: -0.640 local terms energy: -104.924930 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 16.527 (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: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -559.689821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.689821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154679 (E_RNA) where: Base-Base interactions energy: -405.231 where: short stacking energy: -153.546 Base-Backbone interact. energy: 0.432 local terms energy: -155.356172 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -555.517839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.745297 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -151.486 Base-Backbone interact. energy: -1.199 local terms energy: -149.708620 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -41.234 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: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -584.069579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522762 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.001 local terms energy: -161.496112 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -532.325733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.325733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862072 (E_RNA) where: Base-Base interactions energy: -384.662 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.732 local terms energy: -147.468105 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -38.534 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -520.469627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.469627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247506 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -130.102 Base-Backbone interact. energy: -1.947 local terms energy: -143.697298 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -497.151839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.151839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.777456 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -141.320 Base-Backbone interact. energy: -1.026 local terms energy: -120.145357 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -37.558 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -478.640514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.640514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063904 (E_RNA) where: Base-Base interactions energy: -355.756 where: short stacking energy: -126.158 Base-Backbone interact. energy: -0.149 local terms energy: -127.158762 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -35.864 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: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -491.409721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.409721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.606619 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -130.706 Base-Backbone interact. energy: 1.077 local terms energy: -141.131147 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -40.575 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -490.395140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.395140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.247289 (E_RNA) where: Base-Base interactions energy: -360.770 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.179 local terms energy: -134.912971 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -315.908086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.908086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.630368 (E_RNA) where: Base-Base interactions energy: -228.937 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.715 local terms energy: -93.979110 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 7.722 (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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -564.293868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.293868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879073 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.083 local terms energy: -156.691187 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -584.165540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.165540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.459307 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.004 local terms energy: -151.173560 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -543.404245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.404245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.486470 (E_RNA) where: Base-Base interactions energy: -391.537 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.126 local terms energy: -152.822870 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -42.457 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -518.613497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.613497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.375249 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -133.099 Base-Backbone interact. energy: -0.240 local terms energy: -128.627140 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -35.801 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.823548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.823548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390991 (E_RNA) where: Base-Base interactions energy: -373.902 where: short stacking energy: -136.253 Base-Backbone interact. energy: -0.593 local terms energy: -145.895971 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.635 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -487.665052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.332683 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -130.402 Base-Backbone interact. energy: 2.294 local terms energy: -132.961439 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -505.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.698187 (E_RNA) where: Base-Base interactions energy: -378.782 where: short stacking energy: -139.185 Base-Backbone interact. energy: -1.002 local terms energy: -127.914109 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -39.826 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -495.796880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.796880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336775 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -138.726 Base-Backbone interact. energy: -0.243 local terms energy: -125.450231 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -501.918430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.182982 (E_RNA) where: Base-Base interactions energy: -366.482 where: short stacking energy: -130.561 Base-Backbone interact. energy: 0.019 local terms energy: -138.720293 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -330.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.471491 (E_RNA) where: Base-Base interactions energy: -247.039 where: short stacking energy: -89.530 Base-Backbone interact. energy: -1.448 local terms energy: -97.984318 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 15.982 (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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -598.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.285295 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.044 local terms energy: -161.857618 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -553.466900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.466900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885512 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.038 local terms energy: -151.062364 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -535.272548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.272548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.702446 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -143.282 Base-Backbone interact. energy: -1.183 local terms energy: -141.592545 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -40.542 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -524.732871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.732871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.646680 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -143.458 Base-Backbone interact. energy: 3.768 local terms energy: -139.824865 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -516.141535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.141535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.186033 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -138.157 Base-Backbone interact. energy: 3.111 local terms energy: -132.421286 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -480.308332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.308332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.781982 (E_RNA) where: Base-Base interactions energy: -348.886 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.229 local terms energy: -137.960853 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -512.146731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.146731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.058069 (E_RNA) where: Base-Base interactions energy: -372.314 where: short stacking energy: -136.196 Base-Backbone interact. energy: -0.058 local terms energy: -140.685927 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -39.374 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -487.454248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.069305 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -128.375 Base-Backbone interact. energy: -1.632 local terms energy: -136.186435 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -489.519908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428510 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -131.466 Base-Backbone interact. energy: -1.142 local terms energy: -122.057457 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -331.355601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.355601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.600262 (E_RNA) where: Base-Base interactions energy: -242.228 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.110 local terms energy: -109.261801 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 20.245 (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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -591.647618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793014 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.001 local terms energy: -162.253383 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.390 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: 81 Temperature: 0.950000 Total energy: -562.543244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.543244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.126853 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -152.885 Base-Backbone interact. energy: 1.426 local terms energy: -155.244067 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -43.707 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -530.929912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.929912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.528914 (E_RNA) where: Base-Base interactions energy: -394.533 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.128 local terms energy: -136.868450 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -40.214 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -534.093287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676362 (E_RNA) where: Base-Base interactions energy: -393.254 where: short stacking energy: -147.005 Base-Backbone interact. energy: 0.037 local terms energy: -141.459201 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.747 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -510.602817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042991 (E_RNA) where: Base-Base interactions energy: -381.141 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.728 local terms energy: -133.173582 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -521.726471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323525 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -143.648 Base-Backbone interact. energy: -0.366 local terms energy: -135.975071 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -477.932444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.932444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937092 (E_RNA) where: Base-Base interactions energy: -360.731 where: short stacking energy: -133.862 Base-Backbone interact. energy: -1.091 local terms energy: -122.052287 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -499.497479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.497479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.924587 (E_RNA) where: Base-Base interactions energy: -377.705 where: short stacking energy: -139.458 Base-Backbone interact. energy: -1.285 local terms energy: -121.934241 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -486.310602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.803586 (E_RNA) where: Base-Base interactions energy: -359.137 where: short stacking energy: -132.571 Base-Backbone interact. energy: 0.538 local terms energy: -130.010806 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -342.912163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.912163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.745958 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -109.695 Base-Backbone interact. energy: 1.356 local terms energy: -98.105969 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 16.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -597.094977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212851 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.001 local terms energy: -163.968091 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -557.279577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025585 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.343 local terms energy: -155.320661 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.962 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: 82 Temperature: 1.000000 Total energy: -533.544059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.544059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608703 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -140.546 Base-Backbone interact. energy: 1.967 local terms energy: -145.912937 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -37.953 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -529.209549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.209549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634066 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.468 local terms energy: -137.463406 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -508.023750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.023750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.957757 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -137.430 Base-Backbone interact. energy: 0.116 local terms energy: -135.699262 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -36.666 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: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -517.999342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.999342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.927433 (E_RNA) where: Base-Base interactions energy: -373.068 where: short stacking energy: -134.435 Base-Backbone interact. energy: 2.668 local terms energy: -148.527059 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -510.564106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.564106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.932360 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -133.502 Base-Backbone interact. energy: 0.537 local terms energy: -139.522729 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -40.969 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: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -490.496243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.496243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.819116 (E_RNA) where: Base-Base interactions energy: -368.604 where: short stacking energy: -136.944 Base-Backbone interact. energy: -0.671 local terms energy: -129.543728 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -474.680755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.680755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.629973 (E_RNA) where: Base-Base interactions energy: -339.705 where: short stacking energy: -127.002 Base-Backbone interact. energy: -1.211 local terms energy: -136.888882 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -334.912432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.912432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.314779 (E_RNA) where: Base-Base interactions energy: -249.801 where: short stacking energy: -93.379 Base-Backbone interact. energy: 2.296 local terms energy: -98.809440 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 11.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -595.369501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547447 (E_RNA) where: Base-Base interactions energy: -421.529 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.161 local terms energy: -173.857806 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.078 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: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -535.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086425 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -135.882 Base-Backbone interact. energy: 1.198 local terms energy: -150.689188 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -42.305 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -543.872050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.872050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.029113 (E_RNA) where: Base-Base interactions energy: -406.513 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.329 local terms energy: -137.186948 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -38.840 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: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -539.881660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.881660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435130 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.156 local terms energy: -142.222630 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -528.062400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.062400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660959 (E_RNA) where: Base-Base interactions energy: -389.366 where: short stacking energy: -135.452 Base-Backbone interact. energy: 0.760 local terms energy: -143.054835 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -505.248585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.248585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.901750 (E_RNA) where: Base-Base interactions energy: -367.045 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.646 local terms energy: -141.211087 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -41.140 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: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -503.150002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842075 (E_RNA) where: Base-Base interactions energy: -366.453 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.846 local terms energy: -137.543231 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -470.209369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.209369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.570910 (E_RNA) where: Base-Base interactions energy: -346.332 where: short stacking energy: -128.627 Base-Backbone interact. energy: -0.108 local terms energy: -135.233291 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -470.618319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.618319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.123459 (E_RNA) where: Base-Base interactions energy: -347.897 where: short stacking energy: -130.633 Base-Backbone interact. energy: -1.255 local terms energy: -125.970993 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -366.308351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.396910 (E_RNA) where: Base-Base interactions energy: -263.185 where: short stacking energy: -106.716 Base-Backbone interact. energy: -0.410 local terms energy: -114.801888 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 12.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -601.169498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.169498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.780016 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.011 local terms energy: -168.572704 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -537.958218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.734776 (E_RNA) where: Base-Base interactions energy: -386.741 where: short stacking energy: -134.481 Base-Backbone interact. energy: 1.395 local terms energy: -155.389121 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -43.815 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -558.438769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.751791 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -150.867 Base-Backbone interact. energy: 0.462 local terms energy: -150.667066 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -41.594 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -523.791434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.222512 (E_RNA) where: Base-Base interactions energy: -378.913 where: short stacking energy: -135.527 Base-Backbone interact. energy: -0.311 local terms energy: -144.999274 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -525.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.471741 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -140.071 Base-Backbone interact. energy: 0.049 local terms energy: -131.576493 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -514.881828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.540436 (E_RNA) where: Base-Base interactions energy: -380.206 where: short stacking energy: -139.053 Base-Backbone interact. energy: -0.482 local terms energy: -137.851712 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -488.761871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.761871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.152094 (E_RNA) where: Base-Base interactions energy: -358.885 where: short stacking energy: -133.642 Base-Backbone interact. energy: 2.095 local terms energy: -138.362568 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -493.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.883396 (E_RNA) where: Base-Base interactions energy: -366.872 where: short stacking energy: -133.626 Base-Backbone interact. energy: -1.687 local terms energy: -126.324573 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -473.709661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.709661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.248816 (E_RNA) where: Base-Base interactions energy: -344.737 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.613 local terms energy: -130.898375 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -35.680 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -446.865368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.865368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.624662 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -131.858 Base-Backbone interact. energy: -1.555 local terms energy: -110.408281 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -595.232004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.232004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547055 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.166 local terms energy: -167.174465 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -556.737384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.737384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372728 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.350 local terms energy: -156.052718 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -43.749 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -543.843434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423499 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.037 local terms energy: -148.640965 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -534.064139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.064139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.918748 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.318 local terms energy: -144.463506 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -526.195176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.799089 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.073 local terms energy: -127.742825 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.482 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: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -488.530475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.530475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.328993 (E_RNA) where: Base-Base interactions energy: -359.033 where: short stacking energy: -141.012 Base-Backbone interact. energy: 0.436 local terms energy: -137.732261 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 7.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -507.785862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.785862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.317377 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -135.593 Base-Backbone interact. energy: 3.643 local terms energy: -132.400629 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -486.808763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.808763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.829217 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.394 local terms energy: -127.112869 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -35.138 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -471.841991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.841991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.464114 (E_RNA) where: Base-Base interactions energy: -365.075 where: short stacking energy: -131.460 Base-Backbone interact. energy: 1.420 local terms energy: -113.832801 where: bonds (distance) C4'-P energy: -10.622 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -477.607522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.607522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.664311 (E_RNA) where: Base-Base interactions energy: -351.278 where: short stacking energy: -117.230 Base-Backbone interact. energy: 2.225 local terms energy: -130.610696 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -39.723 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: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -571.356863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.356863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.836663 (E_RNA) where: Base-Base interactions energy: -417.518 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.138 local terms energy: -154.180812 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -588.460821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810607 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.002 local terms energy: -163.797104 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -533.235658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.235658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662528 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.575 local terms energy: -146.363351 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -524.722799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.722799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.183265 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.574 local terms energy: -144.159488 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -38.141 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -525.231635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.700551 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -144.734 Base-Backbone interact. energy: 3.080 local terms energy: -136.719088 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.270 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -481.218906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.218906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.659386 (E_RNA) where: Base-Base interactions energy: -360.509 where: short stacking energy: -142.339 Base-Backbone interact. energy: 0.293 local terms energy: -130.442446 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -501.396213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.344085 (E_RNA) where: Base-Base interactions energy: -368.586 where: short stacking energy: -130.464 Base-Backbone interact. energy: 1.046 local terms energy: -137.804073 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -487.023634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.023634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.036239 (E_RNA) where: Base-Base interactions energy: -364.595 where: short stacking energy: -134.537 Base-Backbone interact. energy: -1.884 local terms energy: -124.557580 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -435.569915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.569915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.055960 (E_RNA) where: Base-Base interactions energy: -335.785 where: short stacking energy: -118.322 Base-Backbone interact. energy: -0.050 local terms energy: -106.221761 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -462.737554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.737554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.715313 (E_RNA) where: Base-Base interactions energy: -345.601 where: short stacking energy: -134.763 Base-Backbone interact. energy: -0.311 local terms energy: -120.803295 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -563.807677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.807677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.221505 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -155.394 Base-Backbone interact. energy: 2.127 local terms energy: -150.450949 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -588.261294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.388823 (E_RNA) where: Base-Base interactions energy: -427.285 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.001 local terms energy: -161.102707 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -538.010611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764372 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -147.697 Base-Backbone interact. energy: 1.074 local terms energy: -143.464936 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -538.693235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.693235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.688551 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.305 local terms energy: -151.268851 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -519.275641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.275641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.502494 (E_RNA) where: Base-Base interactions energy: -389.862 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.215 local terms energy: -129.425210 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -38.091 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -502.973783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.973783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.919348 (E_RNA) where: Base-Base interactions energy: -365.146 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.879 local terms energy: -139.894496 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -39.408 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: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -476.483216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.483216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.943939 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.763 local terms energy: -125.769767 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -487.297378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.297378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.111055 (E_RNA) where: Base-Base interactions energy: -368.063 where: short stacking energy: -134.016 Base-Backbone interact. energy: -1.780 local terms energy: -119.268797 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -425.012860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.012860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.009352 (E_RNA) where: Base-Base interactions energy: -318.122 where: short stacking energy: -117.669 Base-Backbone interact. energy: 0.143 local terms energy: -114.029812 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -33.675 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: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -466.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.091454 (E_RNA) where: Base-Base interactions energy: -347.984 where: short stacking energy: -126.569 Base-Backbone interact. energy: 2.146 local terms energy: -124.252875 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 3.452 (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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -597.181284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532958 (E_RNA) where: Base-Base interactions energy: -439.356 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.000 local terms energy: -158.176371 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -49.933 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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -553.141115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.141115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760457 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.243 local terms energy: -146.161579 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -39.342 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -546.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.229174 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.514 local terms energy: -145.046290 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -35.582 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -535.041632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.041632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.307886 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.804 local terms energy: -139.316238 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -40.327 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: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -520.094680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.094680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731637 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -146.226 Base-Backbone interact. energy: 1.019 local terms energy: -130.578397 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -492.459942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.459942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464918 (E_RNA) where: Base-Base interactions energy: -362.171 where: short stacking energy: -133.678 Base-Backbone interact. energy: -1.276 local terms energy: -131.017879 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -500.699562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.699562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.164702 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.380 local terms energy: -125.742756 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -38.056 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -464.724826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.724826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.217381 (E_RNA) where: Base-Base interactions energy: -343.550 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.179 local terms energy: -130.696054 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -497.902271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.902271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.582271 (E_RNA) where: Base-Base interactions energy: -374.730 where: short stacking energy: -136.186 Base-Backbone interact. energy: 0.518 local terms energy: -128.370631 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -435.279526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.279526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.372966 (E_RNA) where: Base-Base interactions energy: -329.909 where: short stacking energy: -121.518 Base-Backbone interact. energy: 0.616 local terms energy: -115.080797 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 9.093 (S_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: 89 Temperature: 0.900000 Total energy: -590.804261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.804261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398681 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.001 local terms energy: -163.537475 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.623 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: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -548.138274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638495 (E_RNA) where: Base-Base interactions energy: -401.487 where: short stacking energy: -150.503 Base-Backbone interact. energy: 7.538 local terms energy: -154.689451 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -522.135793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.135793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.894281 (E_RNA) where: Base-Base interactions energy: -370.032 where: short stacking energy: -138.443 Base-Backbone interact. energy: 0.482 local terms energy: -154.344337 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -39.024 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -537.870643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.870643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.401522 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.637 local terms energy: -141.840476 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -40.135 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -513.369520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.369520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897386 (E_RNA) where: Base-Base interactions energy: -379.808 where: short stacking energy: -140.859 Base-Backbone interact. energy: 0.742 local terms energy: -136.830490 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -499.666987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.666987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.882846 (E_RNA) where: Base-Base interactions energy: -372.093 where: short stacking energy: -131.698 Base-Backbone interact. energy: -1.032 local terms energy: -128.757525 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -500.742146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.742146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.635190 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -133.190 Base-Backbone interact. energy: 0.978 local terms energy: -130.090780 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -39.580 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -504.598345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.598345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.185750 (E_RNA) where: Base-Base interactions energy: -376.456 where: short stacking energy: -140.660 Base-Backbone interact. energy: -0.640 local terms energy: -130.090063 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -38.571 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: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -461.082593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.082593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.418531 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.226 local terms energy: -116.432287 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -34.072 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: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -422.852756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.852756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.663816 (E_RNA) where: Base-Base interactions energy: -311.229 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.106 local terms energy: -119.329383 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -598.450118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.781594 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.000 local terms energy: -169.113638 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -49.416 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -562.036769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.036769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274468 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -154.675 Base-Backbone interact. energy: 0.809 local terms energy: -151.198940 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -532.718400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.718400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809841 (E_RNA) where: Base-Base interactions energy: -381.067 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.490 local terms energy: -155.253009 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -543.103216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.103216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574655 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.384 local terms energy: -149.198356 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -525.873137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.873137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977699 (E_RNA) where: Base-Base interactions energy: -385.819 where: short stacking energy: -141.077 Base-Backbone interact. energy: -1.017 local terms energy: -140.141316 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -514.486586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.486586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.056438 (E_RNA) where: Base-Base interactions energy: -372.475 where: short stacking energy: -138.691 Base-Backbone interact. energy: 0.643 local terms energy: -143.223682 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -491.752768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.752768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.905788 (E_RNA) where: Base-Base interactions energy: -362.063 where: short stacking energy: -133.764 Base-Backbone interact. energy: 2.293 local terms energy: -133.135976 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -491.482872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.482872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.335163 (E_RNA) where: Base-Base interactions energy: -362.820 where: short stacking energy: -132.840 Base-Backbone interact. energy: -0.413 local terms energy: -131.102036 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -468.482917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.482917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.875318 (E_RNA) where: Base-Base interactions energy: -363.918 where: short stacking energy: -131.314 Base-Backbone interact. energy: 2.540 local terms energy: -108.497730 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -33.035 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -451.179041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.179041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.227972 (E_RNA) where: Base-Base interactions energy: -333.798 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.218 local terms energy: -120.349299 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -596.481925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.557577 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.001 local terms energy: -170.427121 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -554.886877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.255340 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -155.492 Base-Backbone interact. energy: 3.210 local terms energy: -141.832822 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -539.059850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.059850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.957530 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -147.953 Base-Backbone interact. energy: -0.184 local terms energy: -146.821452 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -39.701 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -532.387928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.387928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.196884 (E_RNA) where: Base-Base interactions energy: -386.729 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.924 local terms energy: -145.543963 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -38.588 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -527.535221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.420790 (E_RNA) where: Base-Base interactions energy: -381.696 where: short stacking energy: -139.106 Base-Backbone interact. energy: -1.154 local terms energy: -145.570550 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.426 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: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -508.210746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.561612 (E_RNA) where: Base-Base interactions energy: -364.502 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.704 local terms energy: -144.355213 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -504.310329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.310329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.942333 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -141.329 Base-Backbone interact. energy: 0.513 local terms energy: -133.950885 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -491.805441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.805441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.150522 (E_RNA) where: Base-Base interactions energy: -369.919 where: short stacking energy: -137.016 Base-Backbone interact. energy: 1.230 local terms energy: -125.461996 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -473.150275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.150275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.019869 (E_RNA) where: Base-Base interactions energy: -352.508 where: short stacking energy: -122.431 Base-Backbone interact. energy: 1.894 local terms energy: -123.405150 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -37.803 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -450.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.693251 (E_RNA) where: Base-Base interactions energy: -335.409 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.218 local terms energy: -118.203887 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -570.034157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.034157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.221630 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.273 local terms energy: -155.722817 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -44.782 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: 92 Temperature: 0.950000 Total energy: -580.946156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.378469 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.041 local terms energy: -154.680006 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -537.790199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.016617 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -142.490 Base-Backbone interact. energy: 1.681 local terms energy: -150.807655 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -43.219 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -530.194673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.194673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.855624 (E_RNA) where: Base-Base interactions energy: -395.024 where: short stacking energy: -146.672 Base-Backbone interact. energy: 0.850 local terms energy: -136.681882 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -504.700480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.700480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.213652 (E_RNA) where: Base-Base interactions energy: -367.869 where: short stacking energy: -133.812 Base-Backbone interact. energy: -0.601 local terms energy: -138.743777 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.388 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: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -519.632866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.632866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497200 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -142.430 Base-Backbone interact. energy: 0.190 local terms energy: -136.174919 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.425 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -501.036113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.036113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.504314 (E_RNA) where: Base-Base interactions energy: -357.458 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.475 local terms energy: -148.570846 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -480.484210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.484210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.371890 (E_RNA) where: Base-Base interactions energy: -349.489 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.476 local terms energy: -132.407242 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -463.851803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.851803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.349100 (E_RNA) where: Base-Base interactions energy: -341.966 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.093 local terms energy: -129.289426 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -433.637122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.637122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.911440 (E_RNA) where: Base-Base interactions energy: -315.308 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.057 local terms energy: -123.546497 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -562.371035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.371035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923620 (E_RNA) where: Base-Base interactions energy: -406.536 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.187 local terms energy: -156.200505 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -579.150088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.150088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511802 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.006 local terms energy: -158.597689 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -50.427 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: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -533.196116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.521303 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.413 local terms energy: -146.263167 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -523.331611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.331611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240249 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.109 local terms energy: -135.863462 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -518.703082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.703082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.233252 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -142.525 Base-Backbone interact. energy: 1.049 local terms energy: -142.451975 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -507.459485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.459485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.220991 (E_RNA) where: Base-Base interactions energy: -376.802 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.212 local terms energy: -134.207451 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -503.313829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.313829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503650 (E_RNA) where: Base-Base interactions energy: -366.116 where: short stacking energy: -134.373 Base-Backbone interact. energy: -0.382 local terms energy: -137.004926 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -460.655147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.655147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499287 (E_RNA) where: Base-Base interactions energy: -337.839 where: short stacking energy: -125.416 Base-Backbone interact. energy: 1.839 local terms energy: -126.499309 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 1.844 (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: 93 Temperature: 1.300000 Total energy: -459.889342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.889342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.544852 (E_RNA) where: Base-Base interactions energy: -338.926 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.223 local terms energy: -125.395590 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -450.325059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.325059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207537 (E_RNA) where: Base-Base interactions energy: -341.719 where: short stacking energy: -131.219 Base-Backbone interact. energy: 0.081 local terms energy: -117.905322 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -585.987050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190444 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.130 local terms energy: -168.640227 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -49.491 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: 94 Temperature: 0.950000 Total energy: -557.576510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.069484 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -149.626 Base-Backbone interact. energy: 0.438 local terms energy: -156.053976 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -538.143728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.143728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.842411 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -146.544 Base-Backbone interact. energy: 0.686 local terms energy: -147.467525 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -519.723407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.723407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934588 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -138.309 Base-Backbone interact. energy: -1.441 local terms energy: -140.212544 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -530.128284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.128284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.681492 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -144.077 Base-Backbone interact. energy: 3.125 local terms energy: -144.633872 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -522.466731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.462256 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -138.517 Base-Backbone interact. energy: -1.125 local terms energy: -135.472649 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.367 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: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -488.499602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.633077 (E_RNA) where: Base-Base interactions energy: -350.690 where: short stacking energy: -123.373 Base-Backbone interact. energy: 0.526 local terms energy: -139.469061 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -493.555825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.555825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910927 (E_RNA) where: Base-Base interactions energy: -371.314 where: short stacking energy: -141.260 Base-Backbone interact. energy: 4.234 local terms energy: -128.831340 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.283 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -480.411338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.411338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826841 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -130.287 Base-Backbone interact. energy: 0.191 local terms energy: -126.313080 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -35.930 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: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -430.091166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.091166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.443163 (E_RNA) where: Base-Base interactions energy: -313.357 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.188 local terms energy: -121.897708 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -587.731925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054707 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.001 local terms energy: -156.182803 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -552.831818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.831818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988472 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -148.998 Base-Backbone interact. energy: 0.879 local terms energy: -144.518922 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -529.478468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.478468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973597 (E_RNA) where: Base-Base interactions energy: -384.247 where: short stacking energy: -145.447 Base-Backbone interact. energy: -1.258 local terms energy: -145.468508 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -532.630574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.630574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.650782 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -146.837 Base-Backbone interact. energy: 1.158 local terms energy: -138.216963 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -36.919 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -520.072477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.072477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949659 (E_RNA) where: Base-Base interactions energy: -379.489 where: short stacking energy: -140.278 Base-Backbone interact. energy: -0.561 local terms energy: -142.068567 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -513.245706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104001 (E_RNA) where: Base-Base interactions energy: -381.871 where: short stacking energy: -135.541 Base-Backbone interact. energy: -1.477 local terms energy: -132.756029 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -39.460 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -479.121476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.121476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.567400 (E_RNA) where: Base-Base interactions energy: -356.877 where: short stacking energy: -129.012 Base-Backbone interact. energy: 0.298 local terms energy: -125.988028 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -479.560109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.560109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.853761 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -125.667 Base-Backbone interact. energy: 2.378 local terms energy: -129.702565 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -486.955580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.955580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.822763 (E_RNA) where: Base-Base interactions energy: -365.215 where: short stacking energy: -129.763 Base-Backbone interact. energy: 0.125 local terms energy: -122.733397 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -439.159237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.159237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.079026 (E_RNA) where: Base-Base interactions energy: -329.713 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.557 local terms energy: -121.773587 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -588.225673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.225673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728237 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.041 local terms energy: -156.777417 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -562.459563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.459563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636560 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -153.495 Base-Backbone interact. energy: 0.002 local terms energy: -147.821038 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -529.637845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.637845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.945193 (E_RNA) where: Base-Base interactions energy: -384.267 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.745 local terms energy: -144.933758 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -38.076 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -527.387441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.387441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.664282 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.800 local terms energy: -138.821411 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -517.649927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686480 (E_RNA) where: Base-Base interactions energy: -375.882 where: short stacking energy: -136.151 Base-Backbone interact. energy: -1.048 local terms energy: -143.756100 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -502.472463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.472463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.747927 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.596 local terms energy: -130.277560 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -505.235024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.235024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906950 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -136.148 Base-Backbone interact. energy: 1.652 local terms energy: -133.791046 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -488.828135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.828135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261928 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.598 local terms energy: -129.073877 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -441.331943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.331943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.828989 (E_RNA) where: Base-Base interactions energy: -334.184 where: short stacking energy: -126.791 Base-Backbone interact. energy: -0.536 local terms energy: -119.109159 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -467.949136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605157 (E_RNA) where: Base-Base interactions energy: -344.178 where: short stacking energy: -120.683 Base-Backbone interact. energy: 0.666 local terms energy: -125.092988 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -595.309493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.309493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527455 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.001 local terms energy: -164.383273 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -48.095 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: 97 Temperature: 0.950000 Total energy: -560.303007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.303007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.827364 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -152.206 Base-Backbone interact. energy: 3.865 local terms energy: -149.571640 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -42.533 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: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -545.383088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.383088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.635331 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.888 local terms energy: -147.110986 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -531.989719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.989719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268178 (E_RNA) where: Base-Base interactions energy: -391.011 where: short stacking energy: -140.182 Base-Backbone interact. energy: -0.323 local terms energy: -145.934520 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -523.060997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.060997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376029 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -146.364 Base-Backbone interact. energy: 0.126 local terms energy: -131.622198 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -511.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.826619 (E_RNA) where: Base-Base interactions energy: -374.757 where: short stacking energy: -139.591 Base-Backbone interact. energy: -0.493 local terms energy: -140.576774 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -489.460376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.460376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.615309 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.554 local terms energy: -145.219968 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -483.108116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.655681 (E_RNA) where: Base-Base interactions energy: -353.259 where: short stacking energy: -126.291 Base-Backbone interact. energy: -0.909 local terms energy: -133.487096 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -459.171359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.411821 (E_RNA) where: Base-Base interactions energy: -346.993 where: short stacking energy: -136.119 Base-Backbone interact. energy: 6.151 local terms energy: -125.569958 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 7.240 (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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -465.136683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.136683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.078743 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -129.309 Base-Backbone interact. energy: -0.294 local terms energy: -121.135012 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -597.386169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.588262 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.122 local terms energy: -170.860511 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -563.303952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.303952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579977 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -156.617 Base-Backbone interact. energy: 0.345 local terms energy: -157.100873 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -44.733 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: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -538.999128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.999128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323146 (E_RNA) where: Base-Base interactions energy: -386.771 where: short stacking energy: -136.476 Base-Backbone interact. energy: 1.850 local terms energy: -158.402100 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -520.325906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.802784 (E_RNA) where: Base-Base interactions energy: -377.654 where: short stacking energy: -133.755 Base-Backbone interact. energy: -0.931 local terms energy: -142.217945 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -520.056874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.680427 (E_RNA) where: Base-Base interactions energy: -378.964 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.604 local terms energy: -145.112571 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -517.782195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.782195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.379411 (E_RNA) where: Base-Base interactions energy: -383.215 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.615 local terms energy: -136.549714 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.245 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -497.967179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.766042 (E_RNA) where: Base-Base interactions energy: -370.834 where: short stacking energy: -133.827 Base-Backbone interact. energy: 1.924 local terms energy: -132.855760 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -486.753727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.714412 (E_RNA) where: Base-Base interactions energy: -354.624 where: short stacking energy: -128.075 Base-Backbone interact. energy: -0.171 local terms energy: -132.918838 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -481.427885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.427885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.542153 (E_RNA) where: Base-Base interactions energy: -354.217 where: short stacking energy: -130.303 Base-Backbone interact. energy: -0.245 local terms energy: -128.079708 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -39.520 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -425.120207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.120207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.662427 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -118.159 Base-Backbone interact. energy: -0.060 local terms energy: -114.344132 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -599.300973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716335 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.002 local terms energy: -171.747125 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -553.617735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.617735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135744 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -156.227 Base-Backbone interact. energy: 0.147 local terms energy: -152.083261 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -42.943 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -538.419959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987215 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -140.600 Base-Backbone interact. energy: 0.011 local terms energy: -141.439732 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -40.041 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -519.514183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.752480 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.958 local terms energy: -134.643347 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 4.238 (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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -502.421401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.421401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.796685 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.146 local terms energy: -130.401766 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -34.020 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -513.287405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.287405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.555788 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -136.918 Base-Backbone interact. energy: -1.220 local terms energy: -137.130888 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -499.312124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.312124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.669372 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -128.340 Base-Backbone interact. energy: -1.216 local terms energy: -144.541679 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -463.607638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.607638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.263625 (E_RNA) where: Base-Base interactions energy: -335.904 where: short stacking energy: -128.682 Base-Backbone interact. energy: -0.182 local terms energy: -130.177712 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -458.296406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.296406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.596200 (E_RNA) where: Base-Base interactions energy: -344.004 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.890 local terms energy: -122.702029 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -414.661885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.661885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.491476 (E_RNA) where: Base-Base interactions energy: -311.938 where: short stacking energy: -110.514 Base-Backbone interact. energy: 4.082 local terms energy: -110.634929 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -33.845 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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -590.525004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635631 (E_RNA) where: Base-Base interactions energy: -423.762 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.004 local terms energy: -166.870047 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.127 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: 100 Temperature: 0.950000 Total energy: -553.066108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678007 (E_RNA) where: Base-Base interactions energy: -409.563 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.226 local terms energy: -143.889099 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -536.763617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.887468 (E_RNA) where: Base-Base interactions energy: -384.498 where: short stacking energy: -140.451 Base-Backbone interact. energy: -1.016 local terms energy: -153.373761 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -522.723096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565846 (E_RNA) where: Base-Base interactions energy: -379.137 where: short stacking energy: -140.040 Base-Backbone interact. energy: 0.601 local terms energy: -145.232739 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -520.807691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.862961 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -143.369 Base-Backbone interact. energy: -0.773 local terms energy: -141.134682 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 4.055 (S_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: 100 Temperature: 1.150000 Total energy: -504.344079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.416989 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -141.707 Base-Backbone interact. energy: 3.638 local terms energy: -123.585326 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -491.934532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.934532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.196945 (E_RNA) where: Base-Base interactions energy: -365.671 where: short stacking energy: -130.165 Base-Backbone interact. energy: 0.412 local terms energy: -129.937892 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -37.717 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: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -463.259837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.259837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.031348 (E_RNA) where: Base-Base interactions energy: -343.415 where: short stacking energy: -122.221 Base-Backbone interact. energy: 0.788 local terms energy: -123.404503 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -444.969117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.969117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.963720 (E_RNA) where: Base-Base interactions energy: -335.593 where: short stacking energy: -126.271 Base-Backbone interact. energy: 0.381 local terms energy: -122.956287 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -448.855947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.855947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.032344 (E_RNA) where: Base-Base interactions energy: -321.335 where: short stacking energy: -125.249 Base-Backbone interact. energy: 0.801 local terms energy: -133.498256 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -591.497469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.497469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.771846 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.001 local terms energy: -159.453633 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -548.608273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.840391 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.776 local terms energy: -152.534265 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -547.170768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965900 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.269 local terms energy: -149.758843 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -44.214 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -539.559677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.007236 (E_RNA) where: Base-Base interactions energy: -392.750 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.678 local terms energy: -149.463194 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -517.946087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.946087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467935 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -140.059 Base-Backbone interact. energy: 0.161 local terms energy: -129.671493 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -40.343 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -501.026033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.026033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.072185 (E_RNA) where: Base-Base interactions energy: -367.432 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.129 local terms energy: -134.510970 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -35.577 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: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -473.543632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.543632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.297004 (E_RNA) where: Base-Base interactions energy: -343.044 where: short stacking energy: -125.623 Base-Backbone interact. energy: 0.448 local terms energy: -131.700885 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -33.482 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -473.134571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.134571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.024775 (E_RNA) where: Base-Base interactions energy: -339.753 where: short stacking energy: -124.644 Base-Backbone interact. energy: -0.279 local terms energy: -135.992804 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -459.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.577621 (E_RNA) where: Base-Base interactions energy: -331.179 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.175 local terms energy: -134.684812 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -478.883256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.883256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.039469 (E_RNA) where: Base-Base interactions energy: -354.457 where: short stacking energy: -131.107 Base-Backbone interact. energy: -1.393 local terms energy: -128.189113 where: bonds (distance) C4'-P energy: -9.123 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -594.711872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.748101 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.004 local terms energy: -162.986786 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -546.631197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.631197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031963 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -145.006 Base-Backbone interact. energy: -1.614 local terms energy: -154.214474 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -552.728793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.095405 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.377 local terms energy: -145.068992 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -528.937114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.162228 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -149.852 Base-Backbone interact. energy: 1.917 local terms energy: -139.816527 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -41.599 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -504.796568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.796568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.234065 (E_RNA) where: Base-Base interactions energy: -372.091 where: short stacking energy: -135.676 Base-Backbone interact. energy: 1.710 local terms energy: -134.853228 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -509.872902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.284772 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.596 local terms energy: -136.021711 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -494.279976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.279976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.342094 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -133.981 Base-Backbone interact. energy: 0.396 local terms energy: -136.706849 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -502.436133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.436133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699760 (E_RNA) where: Base-Base interactions energy: -382.621 where: short stacking energy: -142.855 Base-Backbone interact. energy: 0.984 local terms energy: -122.063036 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -36.558 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -477.647861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.590548 (E_RNA) where: Base-Base interactions energy: -353.408 where: short stacking energy: -126.900 Base-Backbone interact. energy: -0.458 local terms energy: -124.725059 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -455.292313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.292313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.666763 (E_RNA) where: Base-Base interactions energy: -339.744 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.041 local terms energy: -122.594902 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -596.189468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372709 (E_RNA) where: Base-Base interactions energy: -427.583 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.003 local terms energy: -168.787437 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.440 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -549.000894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.251654 (E_RNA) where: Base-Base interactions energy: -403.087 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.233 local terms energy: -146.666552 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -529.371253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.371253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.127630 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -140.764 Base-Backbone interact. energy: -1.227 local terms energy: -144.521533 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 2.756 (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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -532.912338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209539 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -153.865 Base-Backbone interact. energy: 0.008 local terms energy: -128.788817 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.077 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: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -511.790880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.790880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.302973 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.098 local terms energy: -144.901361 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -517.144301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.144301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.256414 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -139.187 Base-Backbone interact. energy: 0.384 local terms energy: -134.179325 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -510.049502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.049502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.386401 (E_RNA) where: Base-Base interactions energy: -375.023 where: short stacking energy: -140.692 Base-Backbone interact. energy: 0.796 local terms energy: -137.158750 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -481.865487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.865487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713317 (E_RNA) where: Base-Base interactions energy: -365.242 where: short stacking energy: -129.537 Base-Backbone interact. energy: 1.891 local terms energy: -124.362425 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -460.750634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.750634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.295752 (E_RNA) where: Base-Base interactions energy: -340.699 where: short stacking energy: -115.024 Base-Backbone interact. energy: 0.340 local terms energy: -124.937040 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -30.121 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: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -418.182457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.182457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.105047 (E_RNA) where: Base-Base interactions energy: -311.439 where: short stacking energy: -109.027 Base-Backbone interact. energy: 1.118 local terms energy: -111.846012 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -596.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.916860 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.003 local terms energy: -165.927539 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.753 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -552.409448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.409448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.937977 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.072 local terms energy: -159.186344 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -529.604630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.334586 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.171 local terms energy: -149.163374 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -42.223 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: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -521.743689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.706974 (E_RNA) where: Base-Base interactions energy: -368.268 where: short stacking energy: -139.972 Base-Backbone interact. energy: 1.468 local terms energy: -155.906821 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -532.462761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.462761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141738 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.908 local terms energy: -155.948280 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -39.729 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -503.603364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.642017 (E_RNA) where: Base-Base interactions energy: -383.639 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.093 local terms energy: -122.909809 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -495.123386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.123386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.447520 (E_RNA) where: Base-Base interactions energy: -375.211 where: short stacking energy: -130.063 Base-Backbone interact. energy: -0.451 local terms energy: -120.785357 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -514.087599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.087599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728104 (E_RNA) where: Base-Base interactions energy: -386.363 where: short stacking energy: -140.458 Base-Backbone interact. energy: -1.762 local terms energy: -128.603219 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -39.412 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -457.581652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.581652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.006495 (E_RNA) where: Base-Base interactions energy: -352.044 where: short stacking energy: -126.465 Base-Backbone interact. energy: -1.178 local terms energy: -109.783656 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 5.425 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -410.740348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.740348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.535931 (E_RNA) where: Base-Base interactions energy: -310.224 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.053 local terms energy: -110.259672 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 9.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -599.028284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324884 (E_RNA) where: Base-Base interactions energy: -436.469 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.122 local terms energy: -162.733594 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.405 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -545.092215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.092215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.353038 (E_RNA) where: Base-Base interactions energy: -394.354 where: short stacking energy: -148.911 Base-Backbone interact. energy: 1.615 local terms energy: -152.682015 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -541.762697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.762697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.477504 (E_RNA) where: Base-Base interactions energy: -409.198 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.738 local terms energy: -132.968222 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -536.237731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595057 (E_RNA) where: Base-Base interactions energy: -405.553 where: short stacking energy: -149.813 Base-Backbone interact. energy: 4.480 local terms energy: -135.521990 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -38.284 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: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -524.085021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.085021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.583562 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -139.367 Base-Backbone interact. energy: -1.141 local terms energy: -132.635275 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -510.376925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.376925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.898916 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -141.361 Base-Backbone interact. energy: -0.596 local terms energy: -136.226095 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -36.805 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: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -499.987881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.987881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.391526 (E_RNA) where: Base-Base interactions energy: -368.204 where: short stacking energy: -131.723 Base-Backbone interact. energy: 0.441 local terms energy: -135.629014 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -488.281035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.598002 (E_RNA) where: Base-Base interactions energy: -368.501 where: short stacking energy: -131.268 Base-Backbone interact. energy: 1.141 local terms energy: -123.237646 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.349 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -476.622025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.622025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.741370 (E_RNA) where: Base-Base interactions energy: -350.841 where: short stacking energy: -123.995 Base-Backbone interact. energy: 1.051 local terms energy: -128.951689 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -414.625287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.625287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.591339 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -112.033 Base-Backbone interact. energy: -0.056 local terms energy: -115.652358 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 4.966 (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: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -600.735458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881896 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.002 local terms energy: -161.257317 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -551.111578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414198 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -153.817 Base-Backbone interact. energy: 4.064 local terms energy: -146.371719 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -537.310975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.651581 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.575 local terms energy: -145.375278 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -542.606175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.606175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366393 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -146.498 Base-Backbone interact. energy: 1.108 local terms energy: -149.435081 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -525.437839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.893435 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.007 local terms energy: -138.833557 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -515.963258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.963258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684329 (E_RNA) where: Base-Base interactions energy: -383.299 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.530 local terms energy: -132.855444 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -38.257 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -479.855565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.855565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.995081 (E_RNA) where: Base-Base interactions energy: -361.988 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.692 local terms energy: -119.315433 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -33.708 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -497.349986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.349986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.657573 (E_RNA) where: Base-Base interactions energy: -357.010 where: short stacking energy: -128.396 Base-Backbone interact. energy: 1.012 local terms energy: -143.659462 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -42.308 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: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -473.188903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.188903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.355075 (E_RNA) where: Base-Base interactions energy: -343.027 where: short stacking energy: -125.818 Base-Backbone interact. energy: -0.098 local terms energy: -133.230284 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -37.351 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: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -398.077078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.077078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.811309 (E_RNA) where: Base-Base interactions energy: -285.615 where: short stacking energy: -101.306 Base-Backbone interact. energy: -0.055 local terms energy: -121.141345 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -604.597139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.597139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.845864 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.372 local terms energy: -172.128759 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -51.566 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: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -545.321758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.321758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.432348 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -142.313 Base-Backbone interact. energy: 0.668 local terms energy: -146.741411 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -544.804166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.804166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261244 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -151.264 Base-Backbone interact. energy: 1.553 local terms energy: -152.306522 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -538.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.353076 (E_RNA) where: Base-Base interactions energy: -389.338 where: short stacking energy: -142.899 Base-Backbone interact. energy: 1.018 local terms energy: -151.032803 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -517.248065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.248065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400300 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -140.442 Base-Backbone interact. energy: -0.132 local terms energy: -128.496261 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -490.470006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.470006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.537093 (E_RNA) where: Base-Base interactions energy: -367.591 where: short stacking energy: -130.172 Base-Backbone interact. energy: -0.556 local terms energy: -124.390490 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -511.790460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.790460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.367364 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -137.047 Base-Backbone interact. energy: -0.777 local terms energy: -145.607317 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -41.132 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -502.459221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.459221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.540655 (E_RNA) where: Base-Base interactions energy: -367.919 where: short stacking energy: -135.101 Base-Backbone interact. energy: -1.119 local terms energy: -134.503083 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -40.990 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: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -495.882832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.118023 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.312 local terms energy: -124.728710 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -422.599803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.599803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.405819 (E_RNA) where: Base-Base interactions energy: -307.201 where: short stacking energy: -103.082 Base-Backbone interact. energy: -0.003 local terms energy: -121.201793 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 5.806 (S_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: 108 Temperature: 0.900000 Total energy: -601.306801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.650888 (E_RNA) where: Base-Base interactions energy: -434.723 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.244 local terms energy: -166.683776 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.563 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -551.425402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.425402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538363 (E_RNA) where: Base-Base interactions energy: -412.157 where: short stacking energy: -152.514 Base-Backbone interact. energy: 1.319 local terms energy: -140.700170 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -41.330 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -546.323463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957603 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -149.649 Base-Backbone interact. energy: 0.341 local terms energy: -147.758302 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -525.958500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.312847 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -143.013 Base-Backbone interact. energy: -0.413 local terms energy: -133.123175 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -500.794525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.794525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.710956 (E_RNA) where: Base-Base interactions energy: -370.445 where: short stacking energy: -130.995 Base-Backbone interact. energy: 2.150 local terms energy: -137.415818 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -36.455 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -501.658759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.658759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.634557 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -132.543 Base-Backbone interact. energy: 0.908 local terms energy: -124.463303 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -498.870718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.870718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.413881 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -144.728 Base-Backbone interact. energy: -0.688 local terms energy: -126.209438 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -506.514330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.514330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512477 (E_RNA) where: Base-Base interactions energy: -374.776 where: short stacking energy: -134.977 Base-Backbone interact. energy: 0.054 local terms energy: -132.790459 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -413.025625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.025625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.268534 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -106.260 Base-Backbone interact. energy: 0.201 local terms energy: -108.779110 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 7.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -467.350745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.350745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.175250 (E_RNA) where: Base-Base interactions energy: -351.793 where: short stacking energy: -125.961 Base-Backbone interact. energy: 0.934 local terms energy: -120.315309 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 3.825 (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: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -593.897952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110130 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.042 local terms energy: -165.981922 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -559.225988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496098 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -148.792 Base-Backbone interact. energy: 2.857 local terms energy: -152.772146 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -544.706808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.881437 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -143.695 Base-Backbone interact. energy: 1.788 local terms energy: -148.252015 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -42.490 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -515.742453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.742453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726832 (E_RNA) where: Base-Base interactions energy: -378.636 where: short stacking energy: -142.037 Base-Backbone interact. energy: -0.084 local terms energy: -138.007180 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -36.347 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -511.241524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.241524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.362089 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.250 local terms energy: -140.403529 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -508.738141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.738141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.158370 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -133.884 Base-Backbone interact. energy: -0.358 local terms energy: -131.425845 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -479.907672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.907672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006668 (E_RNA) where: Base-Base interactions energy: -348.238 where: short stacking energy: -128.696 Base-Backbone interact. energy: 0.598 local terms energy: -133.366713 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -494.981869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.981869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.310614 (E_RNA) where: Base-Base interactions energy: -368.649 where: short stacking energy: -138.359 Base-Backbone interact. energy: -0.606 local terms energy: -129.055739 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -39.629 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -439.827348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.827348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.908221 (E_RNA) where: Base-Base interactions energy: -331.006 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.237 local terms energy: -114.665045 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -474.734122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.734122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.547487 (E_RNA) where: Base-Base interactions energy: -343.012 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.880 local terms energy: -131.655711 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -36.958 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: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.072627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.072627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.231505 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -167.486900 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.112 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -556.601491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.764569 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -146.425 Base-Backbone interact. energy: 1.149 local terms energy: -148.392246 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -543.254556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817902 (E_RNA) where: Base-Base interactions energy: -399.380 where: short stacking energy: -147.140 Base-Backbone interact. energy: 2.837 local terms energy: -147.304595 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.563 (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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -525.208373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.953244 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -137.165 Base-Backbone interact. energy: -1.184 local terms energy: -147.274309 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -35.823 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -520.227125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.227125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904135 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -131.269 Base-Backbone interact. energy: 0.361 local terms energy: -141.315046 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.488 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -500.561739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.561739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.801388 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -138.192 Base-Backbone interact. energy: 0.044 local terms energy: -128.648099 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -516.682434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.682434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.363249 (E_RNA) where: Base-Base interactions energy: -386.316 where: short stacking energy: -142.989 Base-Backbone interact. energy: -1.401 local terms energy: -129.646173 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -36.042 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: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -488.128803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.128803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.128906 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.077 local terms energy: -129.330384 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -476.892213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.892213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.602447 (E_RNA) where: Base-Base interactions energy: -354.639 where: short stacking energy: -125.495 Base-Backbone interact. energy: 1.101 local terms energy: -126.064851 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -443.469094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.469094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.177685 (E_RNA) where: Base-Base interactions energy: -327.495 where: short stacking energy: -115.342 Base-Backbone interact. energy: -0.489 local terms energy: -121.193651 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -596.216635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446338 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -165.305 Base-Backbone interact. energy: -0.003 local terms energy: -160.550397 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -551.069019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.485004 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -146.467 Base-Backbone interact. energy: 4.831 local terms energy: -150.951719 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -553.048132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547691 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.332 local terms energy: -148.060899 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -533.905677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.905677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.109490 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -145.135 Base-Backbone interact. energy: 0.790 local terms energy: -137.630577 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -496.300557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.300557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.529258 (E_RNA) where: Base-Base interactions energy: -363.411 where: short stacking energy: -139.159 Base-Backbone interact. energy: -0.269 local terms energy: -134.849721 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -512.530898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.530898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.728275 (E_RNA) where: Base-Base interactions energy: -370.239 where: short stacking energy: -136.857 Base-Backbone interact. energy: -0.487 local terms energy: -146.002232 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -490.835435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.835435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.685771 (E_RNA) where: Base-Base interactions energy: -358.595 where: short stacking energy: -129.288 Base-Backbone interact. energy: 2.014 local terms energy: -135.104072 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -488.482156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.482156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725429 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -142.292 Base-Backbone interact. energy: 0.617 local terms energy: -122.810231 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -38.644 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -471.190645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.190645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.492143 (E_RNA) where: Base-Base interactions energy: -345.543 where: short stacking energy: -125.717 Base-Backbone interact. energy: 0.223 local terms energy: -132.172122 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -432.031007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.031007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.239701 (E_RNA) where: Base-Base interactions energy: -332.349 where: short stacking energy: -124.654 Base-Backbone interact. energy: 4.796 local terms energy: -110.686369 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 6.209 (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: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -599.179636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.179636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.241307 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.000 local terms energy: -162.173185 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -557.266856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.288482 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -143.044 Base-Backbone interact. energy: 0.101 local terms energy: -150.888083 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -41.913 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -554.332809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806072 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -155.013 Base-Backbone interact. energy: 0.953 local terms energy: -143.042747 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -536.349821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.349821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293428 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -136.518 Base-Backbone interact. energy: -1.046 local terms energy: -153.786241 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 2.944 (S_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: 112 Temperature: 1.100000 Total energy: -516.161883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.349214 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -135.088 Base-Backbone interact. energy: 0.209 local terms energy: -152.087301 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 4.187 (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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -509.035865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.035865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.055568 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -137.201 Base-Backbone interact. energy: 1.966 local terms energy: -139.774331 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -498.339780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.339780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.735460 (E_RNA) where: Base-Base interactions energy: -357.376 where: short stacking energy: -133.366 Base-Backbone interact. energy: -0.477 local terms energy: -143.882334 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -489.987006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.987006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.136630 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -129.944 Base-Backbone interact. energy: 0.477 local terms energy: -134.618847 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -487.000500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.000500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.640378 (E_RNA) where: Base-Base interactions energy: -359.603 where: short stacking energy: -135.916 Base-Backbone interact. energy: 0.196 local terms energy: -129.233960 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.827 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -473.629883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.629883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.988674 (E_RNA) where: Base-Base interactions energy: -363.771 where: short stacking energy: -134.612 Base-Backbone interact. energy: -0.965 local terms energy: -113.251763 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -595.868390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.868390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049689 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.123 local terms energy: -170.133136 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.770 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: 113 Temperature: 0.950000 Total energy: -550.233121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.233121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465623 (E_RNA) where: Base-Base interactions energy: -407.346 where: short stacking energy: -151.205 Base-Backbone interact. energy: 0.180 local terms energy: -143.299700 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -42.046 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -535.303222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.303222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527673 (E_RNA) where: Base-Base interactions energy: -400.222 where: short stacking energy: -145.818 Base-Backbone interact. energy: 2.581 local terms energy: -137.886507 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -546.081289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.081289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278402 (E_RNA) where: Base-Base interactions energy: -395.788 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.684 local terms energy: -150.806052 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -40.659 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -517.922289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.922289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.556669 (E_RNA) where: Base-Base interactions energy: -376.564 where: short stacking energy: -136.324 Base-Backbone interact. energy: 4.743 local terms energy: -146.735128 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -506.505732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.505732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.135194 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -141.541 Base-Backbone interact. energy: -1.431 local terms energy: -128.474350 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -505.844723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.844723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.244496 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -135.838 Base-Backbone interact. energy: -1.365 local terms energy: -142.482623 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -41.416 Dist. restrs. and SS energy: 3.400 (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: 113 Temperature: 1.250000 Total energy: -481.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.316530 (E_RNA) where: Base-Base interactions energy: -361.730 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.623 local terms energy: -125.963650 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -479.205703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.205703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.028473 (E_RNA) where: Base-Base interactions energy: -358.762 where: short stacking energy: -130.425 Base-Backbone interact. energy: -1.961 local terms energy: -123.305188 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -467.224188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.402184 (E_RNA) where: Base-Base interactions energy: -357.810 where: short stacking energy: -126.192 Base-Backbone interact. energy: -0.078 local terms energy: -110.514265 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -37.035 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: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -602.014867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334969 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.000 local terms energy: -170.203936 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -51.468 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -550.364724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.565635 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.216 local terms energy: -153.134046 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -535.034743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.034743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.465400 (E_RNA) where: Base-Base interactions energy: -395.655 where: short stacking energy: -142.975 Base-Backbone interact. energy: 6.914 local terms energy: -147.724652 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -39.420 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: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -541.750120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.750120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.086130 (E_RNA) where: Base-Base interactions energy: -404.323 where: short stacking energy: -140.525 Base-Backbone interact. energy: 2.778 local terms energy: -141.406613 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -525.839797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.839797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053245 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.339 local terms energy: -139.492632 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -35.318 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -515.330012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.330012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.699767 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -132.519 Base-Backbone interact. energy: -1.008 local terms energy: -137.402954 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -481.569265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.569265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.203696 (E_RNA) where: Base-Base interactions energy: -345.577 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.749 local terms energy: -137.877906 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.235 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: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -485.783081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381782 (E_RNA) where: Base-Base interactions energy: -355.795 where: short stacking energy: -124.766 Base-Backbone interact. energy: 0.485 local terms energy: -133.070916 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -481.593619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.593619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.738763 (E_RNA) where: Base-Base interactions energy: -356.086 where: short stacking energy: -130.725 Base-Backbone interact. energy: 3.510 local terms energy: -133.163109 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -456.171096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.171096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.473866 (E_RNA) where: Base-Base interactions energy: -340.122 where: short stacking energy: -127.812 Base-Backbone interact. energy: 0.491 local terms energy: -120.842914 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 4.303 (S_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: 115 Temperature: 0.900000 Total energy: -600.758625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.758625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.033621 (E_RNA) where: Base-Base interactions energy: -432.983 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.157 local terms energy: -167.893366 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -556.171053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.171053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.727954 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.295 local terms energy: -150.962981 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -544.752339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.752339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.424953 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -150.402 Base-Backbone interact. energy: 0.669 local terms energy: -144.713321 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -37.844 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -544.624228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.624228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255383 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.071 local terms energy: -144.206327 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -515.059704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.059704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.601448 (E_RNA) where: Base-Base interactions energy: -381.755 where: short stacking energy: -144.376 Base-Backbone interact. energy: -1.297 local terms energy: -132.550116 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -518.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219774 (E_RNA) where: Base-Base interactions energy: -385.127 where: short stacking energy: -143.604 Base-Backbone interact. energy: 1.046 local terms energy: -136.139268 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -38.699 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: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -504.008046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.008046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.061812 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -132.888 Base-Backbone interact. energy: -0.263 local terms energy: -141.069974 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -498.185774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.585351 (E_RNA) where: Base-Base interactions energy: -375.408 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.888 local terms energy: -124.289143 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -38.422 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -476.309673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.309673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860804 (E_RNA) where: Base-Base interactions energy: -359.039 where: short stacking energy: -125.861 Base-Backbone interact. energy: -1.430 local terms energy: -119.391356 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -456.158137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.158137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.300420 (E_RNA) where: Base-Base interactions energy: -348.828 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.135 local terms energy: -108.336996 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -601.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234302 (E_RNA) where: Base-Base interactions energy: -436.583 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.125 local terms energy: -164.526566 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -552.584488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.020062 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -155.539 Base-Backbone interact. energy: 2.217 local terms energy: -144.457307 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.029 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: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -552.257206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807395 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -148.996 Base-Backbone interact. energy: -1.581 local terms energy: -145.291720 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.093 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: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -542.211506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.792489 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -141.822 Base-Backbone interact. energy: 0.532 local terms energy: -147.637365 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -535.996530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674848 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.080 local terms energy: -142.985568 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -40.379 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -520.451528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.168755 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -139.276 Base-Backbone interact. energy: -0.836 local terms energy: -144.522727 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -40.381 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -486.512870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.512870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.998506 (E_RNA) where: Base-Base interactions energy: -356.250 where: short stacking energy: -131.133 Base-Backbone interact. energy: 5.241 local terms energy: -135.990009 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -501.928735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.662263 (E_RNA) where: Base-Base interactions energy: -372.987 where: short stacking energy: -133.920 Base-Backbone interact. energy: -1.078 local terms energy: -128.596486 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.049 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: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -473.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.378195 (E_RNA) where: Base-Base interactions energy: -347.509 where: short stacking energy: -134.694 Base-Backbone interact. energy: 2.258 local terms energy: -134.127237 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -476.884464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.884464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.566135 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -132.684 Base-Backbone interact. energy: -0.003 local terms energy: -128.956003 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -591.422797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.422797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.713292 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.007 local terms energy: -163.977803 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -563.569463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.569463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.256754 (E_RNA) where: Base-Base interactions energy: -404.472 where: short stacking energy: -146.731 Base-Backbone interact. energy: -1.707 local terms energy: -158.078044 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.310 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -548.421498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.421498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.793473 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -152.553 Base-Backbone interact. energy: 2.011 local terms energy: -150.515128 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -553.423993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834513 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.110 local terms energy: -142.661549 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -40.016 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: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -531.384752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.384752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320733 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -140.261 Base-Backbone interact. energy: 0.277 local terms energy: -148.743351 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -38.980 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -511.757007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.757007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.725566 (E_RNA) where: Base-Base interactions energy: -376.041 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.773 local terms energy: -135.912120 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -497.306511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.306511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.017826 (E_RNA) where: Base-Base interactions energy: -362.598 where: short stacking energy: -135.019 Base-Backbone interact. energy: 0.075 local terms energy: -135.494491 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.725 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: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -498.116354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.116354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.763775 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -137.782 Base-Backbone interact. energy: 0.372 local terms energy: -145.076236 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -473.728405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.728405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.048349 (E_RNA) where: Base-Base interactions energy: -341.898 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.553 local terms energy: -136.597476 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -455.745221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.745221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.891455 (E_RNA) where: Base-Base interactions energy: -336.778 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.008 local terms energy: -120.105576 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -39.623 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: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -595.503527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.503527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.826009 (E_RNA) where: Base-Base interactions energy: -428.592 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.043 local terms energy: -167.190907 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.990 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: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -548.136451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450219 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.347 local terms energy: -142.466058 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -547.188303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.390256 (E_RNA) where: Base-Base interactions energy: -397.413 where: short stacking energy: -143.378 Base-Backbone interact. energy: 0.582 local terms energy: -150.558656 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -542.818513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.997437 (E_RNA) where: Base-Base interactions energy: -403.611 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.123 local terms energy: -139.262854 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -527.668107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.668107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.333403 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.830 local terms energy: -137.269724 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -497.342948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.342948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.494115 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.485 local terms energy: -136.848325 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -497.109047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.109047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039351 (E_RNA) where: Base-Base interactions energy: -364.820 where: short stacking energy: -135.563 Base-Backbone interact. energy: 0.157 local terms energy: -133.376314 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.167 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -503.007735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.007735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273355 (E_RNA) where: Base-Base interactions energy: -378.591 where: short stacking energy: -137.653 Base-Backbone interact. energy: 6.160 local terms energy: -132.842614 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -480.080734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.080734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.742870 (E_RNA) where: Base-Base interactions energy: -357.530 where: short stacking energy: -124.771 Base-Backbone interact. energy: -2.189 local terms energy: -123.024276 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -463.125779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.125779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.036318 (E_RNA) where: Base-Base interactions energy: -342.262 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.446 local terms energy: -122.327961 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -34.446 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: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -599.357595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.357595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.814881 (E_RNA) where: Base-Base interactions energy: -434.763 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.000 local terms energy: -165.051839 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.325 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -555.110842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.110842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746249 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -148.364 Base-Backbone interact. energy: 1.321 local terms energy: -149.841870 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -530.188222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.467430 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -144.202 Base-Backbone interact. energy: 0.240 local terms energy: -145.183621 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -39.576 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -550.130656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.130656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.540422 (E_RNA) where: Base-Base interactions energy: -404.152 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.160 local terms energy: -146.228633 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -41.448 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: 119 Temperature: 1.100000 Total energy: -524.191435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628610 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -136.195 Base-Backbone interact. energy: 1.144 local terms energy: -139.695637 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -509.103088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.103088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.747935 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -136.251 Base-Backbone interact. energy: 2.504 local terms energy: -142.665114 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -493.550533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.550533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.135180 (E_RNA) where: Base-Base interactions energy: -361.816 where: short stacking energy: -131.854 Base-Backbone interact. energy: -0.509 local terms energy: -132.810142 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -492.650036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.507753 (E_RNA) where: Base-Base interactions energy: -360.840 where: short stacking energy: -131.047 Base-Backbone interact. energy: 0.306 local terms energy: -132.973731 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -477.142650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.142650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.382774 (E_RNA) where: Base-Base interactions energy: -337.956 where: short stacking energy: -127.301 Base-Backbone interact. energy: -1.192 local terms energy: -144.233922 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -40.439 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: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -464.028018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.028018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.425732 (E_RNA) where: Base-Base interactions energy: -342.642 where: short stacking energy: -129.727 Base-Backbone interact. energy: -0.224 local terms energy: -126.559063 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -599.344841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739650 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.003 local terms energy: -161.146129 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -51.349 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -558.871741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.036679 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -150.375 Base-Backbone interact. energy: 1.384 local terms energy: -147.464503 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -552.820755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671921 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.023 local terms energy: -154.363322 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -518.685755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.685755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446482 (E_RNA) where: Base-Base interactions energy: -378.559 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.078 local terms energy: -141.810108 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -39.262 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -528.516425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.516425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.266390 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.014 local terms energy: -150.098101 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -527.638221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.638221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.457224 (E_RNA) where: Base-Base interactions energy: -384.945 where: short stacking energy: -143.255 Base-Backbone interact. energy: 2.434 local terms energy: -145.945983 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -511.624386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.624386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.470163 (E_RNA) where: Base-Base interactions energy: -375.085 where: short stacking energy: -144.584 Base-Backbone interact. energy: 0.380 local terms energy: -137.765074 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -35.683 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -487.211335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.211335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.071990 (E_RNA) where: Base-Base interactions energy: -356.832 where: short stacking energy: -125.906 Base-Backbone interact. energy: 1.026 local terms energy: -132.265365 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -473.702483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.702483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.809107 (E_RNA) where: Base-Base interactions energy: -351.173 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.222 local terms energy: -123.413817 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -474.729890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.729890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.872920 (E_RNA) where: Base-Base interactions energy: -352.055 where: short stacking energy: -135.788 Base-Backbone interact. energy: 1.364 local terms energy: -125.182430 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -38.378 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -598.978943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101329 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.000 local terms energy: -167.727100 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -51.989 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -569.759638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.759638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.551187 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.166 local terms energy: -154.060313 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -42.984 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -548.261220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.261220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737367 (E_RNA) where: Base-Base interactions energy: -403.065 where: short stacking energy: -149.025 Base-Backbone interact. energy: 2.649 local terms energy: -148.320470 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -40.067 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -538.323087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.572509 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -147.957 Base-Backbone interact. energy: -0.061 local terms energy: -134.085209 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -37.332 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -527.146027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258577 (E_RNA) where: Base-Base interactions energy: -394.511 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.560 local terms energy: -135.099346 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -515.162279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.162279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.857376 (E_RNA) where: Base-Base interactions energy: -377.948 where: short stacking energy: -146.414 Base-Backbone interact. energy: 0.581 local terms energy: -138.490448 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -39.130 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: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -514.022421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.022421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489079 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -140.961 Base-Backbone interact. energy: -1.136 local terms energy: -136.075779 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -473.821346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.821346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804715 (E_RNA) where: Base-Base interactions energy: -360.299 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.545 local terms energy: -116.961356 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -463.488844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.488844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.143306 (E_RNA) where: Base-Base interactions energy: -332.792 where: short stacking energy: -123.640 Base-Backbone interact. energy: -1.390 local terms energy: -133.961742 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -453.090525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.090525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.687488 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -123.545 Base-Backbone interact. energy: 0.538 local terms energy: -120.862689 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -590.635832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.863902 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.001 local terms energy: -169.609617 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -557.398447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.398447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667395 (E_RNA) where: Base-Base interactions energy: -408.005 where: short stacking energy: -149.764 Base-Backbone interact. energy: 1.226 local terms energy: -150.888468 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -542.404282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.404282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.876288 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -139.706 Base-Backbone interact. energy: -0.772 local terms energy: -141.523460 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -531.409275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.409275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.201966 (E_RNA) where: Base-Base interactions energy: -381.699 where: short stacking energy: -143.798 Base-Backbone interact. energy: -1.528 local terms energy: -148.975270 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -39.699 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -522.301176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.810136 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -147.876 Base-Backbone interact. energy: 0.230 local terms energy: -133.284969 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -502.723057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.723057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.027329 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -129.656 Base-Backbone interact. energy: 0.717 local terms energy: -149.156046 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -490.962540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.962540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.237862 (E_RNA) where: Base-Base interactions energy: -352.586 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.040 local terms energy: -141.611310 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -492.914337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.914337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.840205 (E_RNA) where: Base-Base interactions energy: -363.894 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.046 local terms energy: -129.900231 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -481.311153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.311153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.557415 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -138.723 Base-Backbone interact. energy: -0.062 local terms energy: -121.961345 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -475.553145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.553145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.189894 (E_RNA) where: Base-Base interactions energy: -350.405 where: short stacking energy: -124.831 Base-Backbone interact. energy: 1.798 local terms energy: -129.003736 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -597.949182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206187 (E_RNA) where: Base-Base interactions energy: -423.589 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.001 local terms energy: -174.616732 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -555.749800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.356571 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.175 local terms energy: -150.757047 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -539.815639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.942637 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -145.890 Base-Backbone interact. energy: 1.523 local terms energy: -151.406823 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -40.583 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: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -536.923306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.923306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459466 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -150.577 Base-Backbone interact. energy: -0.721 local terms energy: -133.436997 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -37.984 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -521.911416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.921033 (E_RNA) where: Base-Base interactions energy: -382.482 where: short stacking energy: -140.327 Base-Backbone interact. energy: -1.438 local terms energy: -141.001120 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -504.935232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.935232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.299457 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -143.320 Base-Backbone interact. energy: 3.350 local terms energy: -127.015444 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -478.934837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.168435 (E_RNA) where: Base-Base interactions energy: -366.827 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.085 local terms energy: -115.256599 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -512.491601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.491601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.714692 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -136.581 Base-Backbone interact. energy: 1.930 local terms energy: -137.158048 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -467.134699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.134699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.527861 (E_RNA) where: Base-Base interactions energy: -352.980 where: short stacking energy: -132.985 Base-Backbone interact. energy: 0.792 local terms energy: -117.340056 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -459.650164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.650164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.868645 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -128.925 Base-Backbone interact. energy: -1.005 local terms energy: -110.978723 where: bonds (distance) C4'-P energy: -3.560 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -596.567980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.567980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.679180 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.001 local terms energy: -165.611272 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -49.145 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: 124 Temperature: 0.950000 Total energy: -556.856597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.856597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010626 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.081 local terms energy: -150.080644 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -549.712717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196784 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.402 local terms energy: -156.556767 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -524.380955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.909364 (E_RNA) where: Base-Base interactions energy: -387.156 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.911 local terms energy: -140.842370 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 4.528 (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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -518.969931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.969931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.850054 (E_RNA) where: Base-Base interactions energy: -377.859 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.642 local terms energy: -143.348427 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -41.952 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -513.492393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.975078 (E_RNA) where: Base-Base interactions energy: -384.015 where: short stacking energy: -145.058 Base-Backbone interact. energy: -0.606 local terms energy: -129.353856 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -499.418645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.418645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727193 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -140.743 Base-Backbone interact. energy: 0.252 local terms energy: -129.860677 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -468.440477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.440477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.136377 (E_RNA) where: Base-Base interactions energy: -348.998 where: short stacking energy: -131.353 Base-Backbone interact. energy: 0.036 local terms energy: -123.174145 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -483.235912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.235912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.955652 (E_RNA) where: Base-Base interactions energy: -368.672 where: short stacking energy: -135.378 Base-Backbone interact. energy: -1.258 local terms energy: -114.025552 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -36.289 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -474.602867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.602867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.009414 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -129.925 Base-Backbone interact. energy: 3.529 local terms energy: -128.985219 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -595.693155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907517 (E_RNA) where: Base-Base interactions energy: -430.025 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.001 local terms energy: -165.882282 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -52.411 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: 125 Temperature: 0.950000 Total energy: -557.613180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964641 (E_RNA) where: Base-Base interactions energy: -407.557 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.061 local terms energy: -150.346301 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -40.768 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -544.760616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.169798 (E_RNA) where: Base-Base interactions energy: -393.724 where: short stacking energy: -145.873 Base-Backbone interact. energy: 0.720 local terms energy: -152.165108 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -528.779446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.779446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.617240 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.476 local terms energy: -143.737490 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -43.887 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -533.150990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.150990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499797 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.028 local terms energy: -152.713448 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -38.713 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: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -526.455340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.455340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.993856 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -142.127 Base-Backbone interact. energy: -0.188 local terms energy: -134.127185 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -41.604 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -493.353146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.353146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.463676 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.136 local terms energy: -130.040012 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 2.111 (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: 125 Temperature: 1.250000 Total energy: -479.620253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.974967 (E_RNA) where: Base-Base interactions energy: -348.407 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.839 local terms energy: -132.728410 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -35.755 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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -468.013614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.013614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.223133 (E_RNA) where: Base-Base interactions energy: -354.468 where: short stacking energy: -133.184 Base-Backbone interact. energy: 2.454 local terms energy: -119.209576 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -472.378035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.378035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.425474 (E_RNA) where: Base-Base interactions energy: -360.281 where: short stacking energy: -137.946 Base-Backbone interact. energy: 3.284 local terms energy: -118.428206 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -596.446894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.446894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732001 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.001 local terms energy: -174.024998 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -557.006458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.006458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.281885 (E_RNA) where: Base-Base interactions energy: -401.443 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.055 local terms energy: -155.783742 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -43.872 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -529.629826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859603 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.506 local terms energy: -139.356381 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -39.509 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: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -524.186880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.927959 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -139.446 Base-Backbone interact. energy: -0.572 local terms energy: -144.104114 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -38.452 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -520.423161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.423161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299910 (E_RNA) where: Base-Base interactions energy: -384.026 where: short stacking energy: -143.589 Base-Backbone interact. energy: -0.044 local terms energy: -141.230224 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 4.877 (S_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: 126 Temperature: 1.150000 Total energy: -524.942355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.509183 (E_RNA) where: Base-Base interactions energy: -390.498 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.030 local terms energy: -134.980932 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -42.165 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -492.527898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.527898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110015 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -136.711 Base-Backbone interact. energy: 0.209 local terms energy: -126.269642 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -482.101726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.101726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.388176 (E_RNA) where: Base-Base interactions energy: -352.027 where: short stacking energy: -128.287 Base-Backbone interact. energy: -2.706 local terms energy: -133.655555 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -489.773426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.538211 (E_RNA) where: Base-Base interactions energy: -365.175 where: short stacking energy: -128.584 Base-Backbone interact. energy: 0.736 local terms energy: -127.099127 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.258 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -457.619630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.619630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.571814 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -118.233 Base-Backbone interact. energy: -1.162 local terms energy: -130.567397 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -597.238857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.315336 (E_RNA) where: Base-Base interactions energy: -437.219 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.096012 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -545.989268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.989268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530142 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -145.482 Base-Backbone interact. energy: -1.214 local terms energy: -149.920435 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -42.306 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -541.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.988996 (E_RNA) where: Base-Base interactions energy: -405.633 where: short stacking energy: -149.954 Base-Backbone interact. energy: 1.426 local terms energy: -137.782183 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -43.722 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: 127 Temperature: 1.050000 Total energy: -531.232502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.232502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689955 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -136.400 Base-Backbone interact. energy: -0.339 local terms energy: -148.249371 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 1.457 (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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -520.424465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.424465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.297317 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -133.824 Base-Backbone interact. energy: -0.974 local terms energy: -141.901469 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -38.600 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: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -508.586349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.858842 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -136.919 Base-Backbone interact. energy: 3.754 local terms energy: -143.930202 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -518.411038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.411038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644413 (E_RNA) where: Base-Base interactions energy: -384.675 where: short stacking energy: -144.795 Base-Backbone interact. energy: 3.211 local terms energy: -137.180772 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -491.627428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.627428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.656577 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.491 local terms energy: -131.292764 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -472.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.753653 (E_RNA) where: Base-Base interactions energy: -350.236 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.537 local terms energy: -123.981418 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -457.933567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.933567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.013098 (E_RNA) where: Base-Base interactions energy: -346.971 where: short stacking energy: -126.884 Base-Backbone interact. energy: 1.543 local terms energy: -119.584784 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -559.220440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533918 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -146.121 Base-Backbone interact. energy: 0.059 local terms energy: -145.092215 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -594.493797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.640872 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.317 local terms energy: -172.785611 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -536.667376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.667376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.476524 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -144.794 Base-Backbone interact. energy: -2.228 local terms energy: -140.248456 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -38.460 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -534.060294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702434 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -145.013 Base-Backbone interact. energy: 0.684 local terms energy: -143.111194 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -42.908 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: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -516.457713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.128959 (E_RNA) where: Base-Base interactions energy: -372.377 where: short stacking energy: -135.592 Base-Backbone interact. energy: 0.455 local terms energy: -145.207264 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -41.940 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: 128 Temperature: 1.150000 Total energy: -518.837382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.837382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.065744 (E_RNA) where: Base-Base interactions energy: -382.178 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.660 local terms energy: -137.228266 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.021 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: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -513.506688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.716955 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -134.203 Base-Backbone interact. energy: 1.416 local terms energy: -138.867707 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -38.028 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -527.320133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.320133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.770332 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -139.762 Base-Backbone interact. energy: 0.805 local terms energy: -140.741316 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -475.147370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.147370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.337670 (E_RNA) where: Base-Base interactions energy: -347.326 where: short stacking energy: -125.499 Base-Backbone interact. energy: -0.816 local terms energy: -129.195010 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -446.746250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.746250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.195726 (E_RNA) where: Base-Base interactions energy: -330.386 where: short stacking energy: -119.443 Base-Backbone interact. energy: -1.154 local terms energy: -118.655842 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -563.299091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.457044 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -147.404 Base-Backbone interact. energy: 1.235 local terms energy: -151.462634 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -593.172882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288437 (E_RNA) where: Base-Base interactions energy: -424.789 where: short stacking energy: -158.498 Base-Backbone interact. energy: 1.180 local terms energy: -169.679769 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -51.129 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -547.189716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877632 (E_RNA) where: Base-Base interactions energy: -397.595 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.516 local terms energy: -149.766900 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -539.465625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.465625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.814032 (E_RNA) where: Base-Base interactions energy: -400.229 where: short stacking energy: -150.573 Base-Backbone interact. energy: 0.195 local terms energy: -139.780609 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -44.348 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -519.403290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.403290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499342 (E_RNA) where: Base-Base interactions energy: -381.435 where: short stacking energy: -133.810 Base-Backbone interact. energy: 6.034 local terms energy: -147.098532 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -534.699550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949247 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -135.037 Base-Backbone interact. energy: -0.248 local terms energy: -145.079281 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -526.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.081912 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -138.559 Base-Backbone interact. energy: 2.952 local terms energy: -140.783495 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -38.368 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -507.715409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.715409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.015948 (E_RNA) where: Base-Base interactions energy: -373.845 where: short stacking energy: -134.978 Base-Backbone interact. energy: 1.000 local terms energy: -135.170943 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -37.727 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -487.825400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.825400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.125666 (E_RNA) where: Base-Base interactions energy: -363.936 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.393 local terms energy: -127.797083 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 4.300 (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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -470.637068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.637068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.094773 (E_RNA) where: Base-Base interactions energy: -350.273 where: short stacking energy: -127.241 Base-Backbone interact. energy: -0.038 local terms energy: -123.783704 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -588.957992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044598 (E_RNA) where: Base-Base interactions energy: -431.061 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.006 local terms energy: -157.977682 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -50.379 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -553.365203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.365203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.239295 (E_RNA) where: Base-Base interactions energy: -400.283 where: short stacking energy: -152.696 Base-Backbone interact. energy: 0.180 local terms energy: -154.136922 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -39.557 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -551.183490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.183490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173818 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -145.057 Base-Backbone interact. energy: 0.071 local terms energy: -157.083997 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -42.458 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -536.767599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.053329 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.156 local terms energy: -141.896932 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -42.088 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -536.502731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212914 (E_RNA) where: Base-Base interactions energy: -398.976 where: short stacking energy: -151.991 Base-Backbone interact. energy: 5.063 local terms energy: -143.299591 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -509.803587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.894688 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -146.251 Base-Backbone interact. energy: -1.351 local terms energy: -133.680698 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -513.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881392 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -141.584 Base-Backbone interact. energy: 2.784 local terms energy: -130.925910 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -37.402 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: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -499.101060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.101060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.386654 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -136.217 Base-Backbone interact. energy: 0.821 local terms energy: -132.929380 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -481.142031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.142031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.112764 (E_RNA) where: Base-Base interactions energy: -355.566 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.305 local terms energy: -127.242423 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -464.128643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.128643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.875231 (E_RNA) where: Base-Base interactions energy: -350.007 where: short stacking energy: -132.357 Base-Backbone interact. energy: -0.080 local terms energy: -117.787656 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -586.796296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190347 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.047 local terms energy: -167.262862 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.794 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: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -549.329637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.329637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.134317 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -151.472 Base-Backbone interact. energy: -1.720 local terms energy: -141.437257 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -531.481739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710733 (E_RNA) where: Base-Base interactions energy: -392.782 where: short stacking energy: -139.998 Base-Backbone interact. energy: -1.135 local terms energy: -137.793768 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -39.235 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -539.643420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.643420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930708 (E_RNA) where: Base-Base interactions energy: -401.507 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.083 local terms energy: -138.341193 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -537.305050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.305050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.982743 (E_RNA) where: Base-Base interactions energy: -402.254 where: short stacking energy: -149.745 Base-Backbone interact. energy: 1.131 local terms energy: -136.860388 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -38.133 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -506.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.094870 (E_RNA) where: Base-Base interactions energy: -374.718 where: short stacking energy: -136.287 Base-Backbone interact. energy: 1.027 local terms energy: -133.403918 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -501.813928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.813928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.284107 (E_RNA) where: Base-Base interactions energy: -385.736 where: short stacking energy: -139.227 Base-Backbone interact. energy: 5.574 local terms energy: -122.121649 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -39.804 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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -500.654082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.654082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289714 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.854 local terms energy: -121.009562 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -481.736877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.736877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.506617 (E_RNA) where: Base-Base interactions energy: -368.804 where: short stacking energy: -135.536 Base-Backbone interact. energy: 4.078 local terms energy: -117.780615 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -39.009 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: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -459.312432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.312432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.534650 (E_RNA) where: Base-Base interactions energy: -334.764 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.022 local terms energy: -125.748311 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -35.214 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -585.456855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661778 (E_RNA) where: Base-Base interactions energy: -426.876 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.001 local terms energy: -158.785069 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -552.350043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.350043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.669080 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.739 local terms energy: -154.810778 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -540.790063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152087 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -143.054 Base-Backbone interact. energy: -1.297 local terms energy: -137.805637 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -548.944825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.944825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.770638 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.123 local terms energy: -150.117010 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -532.380901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.380901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.601800 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.205 local terms energy: -139.627523 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.888 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: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -505.770623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.770623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193476 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -137.332 Base-Backbone interact. energy: 4.594 local terms energy: -137.522061 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -38.104 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -508.550764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.114732 (E_RNA) where: Base-Base interactions energy: -368.482 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.785 local terms energy: -141.846947 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -491.423086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.423086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.803542 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -136.372 Base-Backbone interact. energy: 1.565 local terms energy: -130.060553 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -40.164 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -471.078363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.078363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.911410 (E_RNA) where: Base-Base interactions energy: -352.050 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.490 local terms energy: -119.371134 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -461.249534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.249534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.101120 (E_RNA) where: Base-Base interactions energy: -334.019 where: short stacking energy: -117.164 Base-Backbone interact. energy: 3.981 local terms energy: -134.063486 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -583.166694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.632398 (E_RNA) where: Base-Base interactions energy: -421.911 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.018 local terms energy: -161.704043 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -558.539424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.539424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214952 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -139.717 Base-Backbone interact. energy: -1.013 local terms energy: -157.119654 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -536.355979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661791 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.001 local terms energy: -140.961111 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -533.995379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.392451 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -139.982 Base-Backbone interact. energy: -0.920 local terms energy: -134.598802 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -530.212601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.769125 (E_RNA) where: Base-Base interactions energy: -393.763 where: short stacking energy: -150.349 Base-Backbone interact. energy: 1.107 local terms energy: -138.112813 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.782 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -514.758947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.758947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.526244 (E_RNA) where: Base-Base interactions energy: -386.234 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.567 local terms energy: -128.725046 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -41.333 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: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -496.095330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.095330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.622285 (E_RNA) where: Base-Base interactions energy: -369.156 where: short stacking energy: -133.501 Base-Backbone interact. energy: 2.014 local terms energy: -129.480031 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -473.365796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.365796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.654368 (E_RNA) where: Base-Base interactions energy: -344.033 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.999 local terms energy: -129.621494 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -37.481 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: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -492.548368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.548368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.052225 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.135 local terms energy: -131.296569 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -473.942974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.942974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836222 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -133.571 Base-Backbone interact. energy: 4.470 local terms energy: -119.094307 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -34.279 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -568.345526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.345526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.530408 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -149.245 Base-Backbone interact. energy: -1.049 local terms energy: -157.522657 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -575.051897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194409 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.606 local terms energy: -159.098572 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.979 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: 134 Temperature: 1.000000 Total energy: -540.190607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.190607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.766322 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -149.153 Base-Backbone interact. energy: 2.181 local terms energy: -137.380845 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -39.154 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: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -529.812646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.812646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.038654 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -141.360 Base-Backbone interact. energy: -1.349 local terms energy: -138.700991 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -38.597 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -536.767973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253768 (E_RNA) where: Base-Base interactions energy: -393.105 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.181 local terms energy: -143.967435 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -496.716243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.716243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.506113 (E_RNA) where: Base-Base interactions energy: -363.909 where: short stacking energy: -135.790 Base-Backbone interact. energy: -1.328 local terms energy: -134.269356 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -505.852016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.852016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.349793 (E_RNA) where: Base-Base interactions energy: -381.898 where: short stacking energy: -138.647 Base-Backbone interact. energy: 2.320 local terms energy: -126.771517 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -467.177720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.177720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.650066 (E_RNA) where: Base-Base interactions energy: -346.183 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.142 local terms energy: -122.325072 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -34.155 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -482.266181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.266181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.498503 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -127.666 Base-Backbone interact. energy: 0.048 local terms energy: -134.537152 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -483.214445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.214445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.362613 (E_RNA) where: Base-Base interactions energy: -371.497 where: short stacking energy: -129.594 Base-Backbone interact. energy: -1.191 local terms energy: -112.674628 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -562.659681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.363176 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.291 local terms energy: -153.961641 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -583.810426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.810426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184071 (E_RNA) where: Base-Base interactions energy: -418.957 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.001 local terms energy: -165.841138 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -539.975778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.335394 (E_RNA) where: Base-Base interactions energy: -401.804 where: short stacking energy: -150.767 Base-Backbone interact. energy: 0.145 local terms energy: -138.676694 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -40.562 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -543.497650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.497650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.299768 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -147.187 Base-Backbone interact. energy: -0.393 local terms energy: -150.165535 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -42.023 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: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -523.494661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.494661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719811 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -134.608 Base-Backbone interact. energy: 1.480 local terms energy: -149.121670 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -497.609668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.609668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285671 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -126.647 Base-Backbone interact. energy: 4.999 local terms energy: -142.279821 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.646 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -501.462112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.462112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.145110 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -139.463 Base-Backbone interact. energy: 0.248 local terms energy: -121.400712 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -35.917 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -482.983150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.983150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.876190 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -130.156 Base-Backbone interact. energy: 2.129 local terms energy: -123.576368 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -35.146 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: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -455.574414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.574414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.457731 (E_RNA) where: Base-Base interactions energy: -345.070 where: short stacking energy: -125.551 Base-Backbone interact. energy: 3.663 local terms energy: -116.051314 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -35.152 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -441.184456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.184456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.934220 (E_RNA) where: Base-Base interactions energy: -328.194 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.931 local terms energy: -117.809396 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -588.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.346540 (E_RNA) where: Base-Base interactions energy: -430.551 where: short stacking energy: -165.687 Base-Backbone interact. energy: -0.051 local terms energy: -157.744626 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -556.836637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.836637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.075548 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -146.481 Base-Backbone interact. energy: 1.534 local terms energy: -153.405173 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -549.552513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.681865 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -148.026 Base-Backbone interact. energy: -0.208 local terms energy: -148.755642 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -42.013 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -532.265788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.265788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.107944 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.479 local terms energy: -147.207645 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -39.567 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -518.924478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.924478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.082410 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -135.465 Base-Backbone interact. energy: 0.563 local terms energy: -137.836121 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -493.691661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.691661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.562221 (E_RNA) where: Base-Base interactions energy: -367.772 where: short stacking energy: -132.860 Base-Backbone interact. energy: 0.537 local terms energy: -127.326685 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.871 (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: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -503.524918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.524918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.393633 (E_RNA) where: Base-Base interactions energy: -372.668 where: short stacking energy: -136.279 Base-Backbone interact. energy: -0.655 local terms energy: -132.205354 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -493.261780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.261780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.561185 (E_RNA) where: Base-Base interactions energy: -363.154 where: short stacking energy: -132.039 Base-Backbone interact. energy: 2.562 local terms energy: -134.969573 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -483.321948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.321948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.552292 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -134.072 Base-Backbone interact. energy: 0.652 local terms energy: -124.246803 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -35.643 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -462.183180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.183180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153500 (E_RNA) where: Base-Base interactions energy: -343.913 where: short stacking energy: -133.593 Base-Backbone interact. energy: 1.026 local terms energy: -122.267131 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -596.788314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.788314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.156185 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.007 local terms energy: -161.325784 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -557.253197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.253197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.875963 (E_RNA) where: Base-Base interactions energy: -407.720 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.197 local terms energy: -150.730491 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -545.154931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.154931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.706274 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -145.737 Base-Backbone interact. energy: -1.150 local terms energy: -149.234648 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -535.682561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.330589 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -150.954 Base-Backbone interact. energy: 0.854 local terms energy: -143.373484 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -38.282 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -523.732433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.102835 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -146.003 Base-Backbone interact. energy: -1.329 local terms energy: -129.769754 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -499.712010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.712010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.255236 (E_RNA) where: Base-Base interactions energy: -368.047 where: short stacking energy: -133.453 Base-Backbone interact. energy: 1.246 local terms energy: -134.453482 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -502.617197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.617197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.452628 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -136.818 Base-Backbone interact. energy: -1.235 local terms energy: -140.007130 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -488.486083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.486083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.238498 (E_RNA) where: Base-Base interactions energy: -366.736 where: short stacking energy: -137.920 Base-Backbone interact. energy: 0.914 local terms energy: -124.417277 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -481.569432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.569432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.597998 (E_RNA) where: Base-Base interactions energy: -349.397 where: short stacking energy: -131.569 Base-Backbone interact. energy: 0.312 local terms energy: -136.513028 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -442.462296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.462296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.743857 (E_RNA) where: Base-Base interactions energy: -349.221 where: short stacking energy: -119.347 Base-Backbone interact. energy: 3.902 local terms energy: -100.425051 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 3.282 (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: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -594.294015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.294015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509866 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.005 local terms energy: -167.022889 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -547.627219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.627219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820071 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.122 local terms energy: -146.845143 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -536.949418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.949418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.726222 (E_RNA) where: Base-Base interactions energy: -399.507 where: short stacking energy: -147.096 Base-Backbone interact. energy: 0.206 local terms energy: -138.425127 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -534.860216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.860216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.615176 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.761 local terms energy: -139.864060 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -502.823329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.823329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.875489 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -142.229 Base-Backbone interact. energy: 3.009 local terms energy: -132.734591 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 2.052 (S_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: 138 Temperature: 1.150000 Total energy: -508.907580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.907580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.112957 (E_RNA) where: Base-Base interactions energy: -379.873 where: short stacking energy: -136.621 Base-Backbone interact. energy: 0.079 local terms energy: -131.318989 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.708 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: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -507.593480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.593480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.402355 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -137.117 Base-Backbone interact. energy: 2.738 local terms energy: -136.606620 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -494.253980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.253980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.352065 (E_RNA) where: Base-Base interactions energy: -376.768 where: short stacking energy: -139.516 Base-Backbone interact. energy: 1.000 local terms energy: -119.583485 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -496.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.358368 (E_RNA) where: Base-Base interactions energy: -375.071 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.483 local terms energy: -124.804757 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 3.651 (S_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: 138 Temperature: 1.350000 Total energy: -456.820707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.820707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.672853 (E_RNA) where: Base-Base interactions energy: -334.031 where: short stacking energy: -125.035 Base-Backbone interact. energy: 0.351 local terms energy: -127.992677 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -39.723 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -595.104467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.104467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.199805 (E_RNA) where: Base-Base interactions energy: -424.309 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.000 local terms energy: -170.890052 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -546.566098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.566098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.118314 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -145.407 Base-Backbone interact. energy: 0.726 local terms energy: -145.195986 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.429 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: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -543.444406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.444406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.617063 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -149.457 Base-Backbone interact. energy: 1.156 local terms energy: -140.219667 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -533.010632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281476 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.731 local terms energy: -140.148606 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.989 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: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -499.590932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.590932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.405574 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -130.158 Base-Backbone interact. energy: 0.368 local terms energy: -129.808124 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -532.483623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.258665 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -146.334 Base-Backbone interact. energy: 1.400 local terms energy: -144.530611 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -498.810287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.810287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.175585 (E_RNA) where: Base-Base interactions energy: -367.145 where: short stacking energy: -135.778 Base-Backbone interact. energy: 0.705 local terms energy: -133.735553 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -40.015 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -504.152623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419452 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.465 local terms energy: -133.959602 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -504.013159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.013159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.079179 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.895 local terms energy: -129.357159 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 1.066 (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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -456.080170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.080170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736773 (E_RNA) where: Base-Base interactions energy: -330.088 where: short stacking energy: -110.871 Base-Backbone interact. energy: 1.501 local terms energy: -134.149208 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -36.079 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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -596.179334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.179334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.363216 (E_RNA) where: Base-Base interactions energy: -429.318 where: short stacking energy: -166.061 Base-Backbone interact. energy: -0.122 local terms energy: -166.922792 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.687 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: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -549.334190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777426 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.390 local terms energy: -146.056116 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -40.665 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: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -549.167710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.167710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.366761 (E_RNA) where: Base-Base interactions energy: -398.851 where: short stacking energy: -145.217 Base-Backbone interact. energy: 1.062 local terms energy: -151.578118 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -40.804 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: 140 Temperature: 1.050000 Total energy: -533.679973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.679973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.402429 (E_RNA) where: Base-Base interactions energy: -391.859 where: short stacking energy: -146.566 Base-Backbone interact. energy: -0.186 local terms energy: -142.356800 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -43.081 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -504.602209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984352 (E_RNA) where: Base-Base interactions energy: -373.989 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.084 local terms energy: -133.159801 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -514.990985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.990985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.594474 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -138.947 Base-Backbone interact. energy: 1.901 local terms energy: -136.594649 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -509.772131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.312036 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -134.952 Base-Backbone interact. energy: 2.318 local terms energy: -126.302348 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -36.517 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -482.147220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.147220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.175450 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -126.281 Base-Backbone interact. energy: -0.079 local terms energy: -130.462589 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -491.449646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.449646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187198 (E_RNA) where: Base-Base interactions energy: -351.394 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.579 local terms energy: -141.214619 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -460.497662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.497662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.318784 (E_RNA) where: Base-Base interactions energy: -356.050 where: short stacking energy: -130.716 Base-Backbone interact. energy: 1.394 local terms energy: -107.662724 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.236 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -596.070352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227554 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.042 local terms energy: -161.823347 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -548.728446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.728446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.379633 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -139.853 Base-Backbone interact. energy: 0.599 local terms energy: -156.107248 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -532.926306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101208 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.347 local terms energy: -145.142257 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -35.850 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -541.215083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.800937 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -152.578 Base-Backbone interact. energy: 0.991 local terms energy: -141.494798 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -45.084 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -505.382925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.379476 (E_RNA) where: Base-Base interactions energy: -373.074 where: short stacking energy: -131.918 Base-Backbone interact. energy: 0.106 local terms energy: -133.411061 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -35.804 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: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -522.599361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227645 (E_RNA) where: Base-Base interactions energy: -385.258 where: short stacking energy: -145.796 Base-Backbone interact. energy: 1.650 local terms energy: -139.619674 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -40.722 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: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -520.469871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.469871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.201312 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -144.734 Base-Backbone interact. energy: -2.499 local terms energy: -140.139192 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -40.676 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -486.335359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.068333 (E_RNA) where: Base-Base interactions energy: -357.859 where: short stacking energy: -134.948 Base-Backbone interact. energy: 0.383 local terms energy: -134.592109 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -466.260092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.260092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498861 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -125.684 Base-Backbone interact. energy: 2.225 local terms energy: -127.940819 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -467.460057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.460057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.750541 (E_RNA) where: Base-Base interactions energy: -342.788 where: short stacking energy: -133.230 Base-Backbone interact. energy: 0.657 local terms energy: -130.619732 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -590.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.544196 (E_RNA) where: Base-Base interactions energy: -424.839 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.000 local terms energy: -165.704839 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -549.265233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.031607 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -150.838 Base-Backbone interact. energy: 0.465 local terms energy: -142.675107 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -542.691427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.345794 (E_RNA) where: Base-Base interactions energy: -396.341 where: short stacking energy: -150.069 Base-Backbone interact. energy: -0.298 local terms energy: -146.707491 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -42.123 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: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -534.119532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.119532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751284 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -154.929 Base-Backbone interact. energy: 5.472 local terms energy: -141.883543 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -37.795 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -536.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.354960 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -144.381 Base-Backbone interact. energy: -0.212 local terms energy: -152.563760 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -44.053 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -509.056958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.056958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.742424 (E_RNA) where: Base-Base interactions energy: -367.713 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.797 local terms energy: -144.232073 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -504.760754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.760754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.532357 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.654 local terms energy: -143.928017 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -511.992542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.992542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.083763 (E_RNA) where: Base-Base interactions energy: -382.795 where: short stacking energy: -137.078 Base-Backbone interact. energy: 5.151 local terms energy: -134.439450 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -42.451 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -479.382987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.382987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902787 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -130.478 Base-Backbone interact. energy: 1.149 local terms energy: -118.935246 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 5.520 (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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -478.081110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.081110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.565293 (E_RNA) where: Base-Base interactions energy: -359.370 where: short stacking energy: -134.265 Base-Backbone interact. energy: 1.699 local terms energy: -123.894118 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -592.492512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.492512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770946 (E_RNA) where: Base-Base interactions energy: -429.206 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.002 local terms energy: -163.563776 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -546.521950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.608434 (E_RNA) where: Base-Base interactions energy: -400.383 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.990 local terms energy: -146.236072 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -542.002487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.002487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.296744 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.821 local terms energy: -150.689675 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -545.809034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.809034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.179309 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -141.364 Base-Backbone interact. energy: 2.635 local terms energy: -149.661819 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -528.385694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.385694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782609 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -141.909 Base-Backbone interact. energy: -0.438 local terms energy: -139.231125 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -512.874521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.874521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.605415 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -137.462 Base-Backbone interact. energy: 0.803 local terms energy: -135.365125 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -37.969 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: 143 Temperature: 1.200000 Total energy: -494.671181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.671181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.430355 (E_RNA) where: Base-Base interactions energy: -362.532 where: short stacking energy: -128.979 Base-Backbone interact. energy: 1.683 local terms energy: -135.581247 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -495.583821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.583821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.624836 (E_RNA) where: Base-Base interactions energy: -350.092 where: short stacking energy: -130.842 Base-Backbone interact. energy: 1.918 local terms energy: -149.123143 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -486.635981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.635981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.293070 (E_RNA) where: Base-Base interactions energy: -356.921 where: short stacking energy: -128.362 Base-Backbone interact. energy: 1.431 local terms energy: -132.802669 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -38.804 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -477.861568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.861568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.628234 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -128.236 Base-Backbone interact. energy: -0.473 local terms energy: -122.917967 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -592.594821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.594821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752661 (E_RNA) where: Base-Base interactions energy: -435.067 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.003 local terms energy: -157.682271 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.716 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: 144 Temperature: 0.950000 Total energy: -549.939503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267237 (E_RNA) where: Base-Base interactions energy: -391.818 where: short stacking energy: -139.499 Base-Backbone interact. energy: -0.944 local terms energy: -158.903117 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -547.852524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.227027 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -149.733 Base-Backbone interact. energy: 2.478 local terms energy: -150.291242 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -537.307633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806570 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.142 local terms energy: -142.577140 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -41.770 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -518.748625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.748625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.388431 (E_RNA) where: Base-Base interactions energy: -372.975 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.602 local terms energy: -145.811625 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -522.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.445718 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -131.921 Base-Backbone interact. energy: 1.189 local terms energy: -145.798902 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -509.901564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.082060 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -140.532 Base-Backbone interact. energy: 1.099 local terms energy: -137.103126 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -472.871769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.871769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.214548 (E_RNA) where: Base-Base interactions energy: -343.741 where: short stacking energy: -124.875 Base-Backbone interact. energy: -0.545 local terms energy: -129.929192 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -474.523495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.523495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.600664 (E_RNA) where: Base-Base interactions energy: -358.871 where: short stacking energy: -124.543 Base-Backbone interact. energy: 0.506 local terms energy: -119.235928 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -465.034561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.034561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360241 (E_RNA) where: Base-Base interactions energy: -349.001 where: short stacking energy: -129.713 Base-Backbone interact. energy: -1.845 local terms energy: -117.514566 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -596.579054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648552 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.002 local terms energy: -165.323837 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -50.439 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -556.089136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.089136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.308744 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -150.618 Base-Backbone interact. energy: 0.393 local terms energy: -154.081559 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -540.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156038 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -146.766 Base-Backbone interact. energy: -0.410 local terms energy: -135.860265 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -40.636 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -539.093765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.093765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.437086 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -142.504 Base-Backbone interact. energy: 0.096 local terms energy: -151.610719 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -540.986005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.986005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.716225 (E_RNA) where: Base-Base interactions energy: -404.513 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.281 local terms energy: -136.922863 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -523.705680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.705680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.404489 (E_RNA) where: Base-Base interactions energy: -380.424 where: short stacking energy: -135.515 Base-Backbone interact. energy: 1.811 local terms energy: -145.791612 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -523.739469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.739469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.695165 (E_RNA) where: Base-Base interactions energy: -383.911 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.312 local terms energy: -140.471581 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.956 (S_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: 145 Temperature: 1.250000 Total energy: -481.942575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.942575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.849747 (E_RNA) where: Base-Base interactions energy: -346.459 where: short stacking energy: -129.047 Base-Backbone interact. energy: 0.696 local terms energy: -139.087299 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -455.359827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.359827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.542087 (E_RNA) where: Base-Base interactions energy: -340.526 where: short stacking energy: -133.182 Base-Backbone interact. energy: -1.162 local terms energy: -119.853339 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -31.029 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -463.920207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.920207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.166576 (E_RNA) where: Base-Base interactions energy: -344.488 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.267 local terms energy: -121.411601 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -33.733 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -599.886782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.886782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205346 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.412 local terms energy: -168.393002 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -555.342704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.545535 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -155.746 Base-Backbone interact. energy: -2.283 local terms energy: -146.331969 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -538.740865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366387 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.300 local terms energy: -140.129872 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -39.006 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: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -540.785890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.785890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462596 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -148.481 Base-Backbone interact. energy: -0.492 local terms energy: -139.166815 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -522.020242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.020242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.665027 (E_RNA) where: Base-Base interactions energy: -389.680 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.009 local terms energy: -132.976276 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -40.860 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: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -530.117642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.117642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.336496 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -145.625 Base-Backbone interact. energy: 3.787 local terms energy: -143.905838 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -507.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748787 (E_RNA) where: Base-Base interactions energy: -376.951 where: short stacking energy: -134.532 Base-Backbone interact. energy: 3.688 local terms energy: -136.485780 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -38.732 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -496.053642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.053642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.218564 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -130.528 Base-Backbone interact. energy: 0.172 local terms energy: -131.734679 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 1.165 (S_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: 146 Temperature: 1.300000 Total energy: -475.754022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.705923 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -135.828 Base-Backbone interact. energy: 2.384 local terms energy: -117.582084 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -461.138582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.138582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.398364 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -123.379 Base-Backbone interact. energy: -0.411 local terms energy: -121.814775 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -33.618 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -592.084056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.228203 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.000 local terms energy: -167.692744 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -543.019384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.019384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.623865 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -141.012 Base-Backbone interact. energy: 0.340 local terms energy: -147.260565 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -40.092 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -550.686594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.348168 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -144.765 Base-Backbone interact. energy: 1.251 local terms energy: -152.288049 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.787 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: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -536.316214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.316214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.546723 (E_RNA) where: Base-Base interactions energy: -397.373 where: short stacking energy: -149.334 Base-Backbone interact. energy: 0.968 local terms energy: -140.142284 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -530.635009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.635009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.312242 (E_RNA) where: Base-Base interactions energy: -398.884 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.637 local terms energy: -132.791349 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -35.565 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -524.851213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.851213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.484291 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -141.581 Base-Backbone interact. energy: 1.433 local terms energy: -146.110713 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -495.064859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.064859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.743945 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -124.848 Base-Backbone interact. energy: 1.188 local terms energy: -140.567226 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -499.084271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.084271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.778100 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -135.674 Base-Backbone interact. energy: 0.138 local terms energy: -130.181188 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -484.339371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.339371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.208377 (E_RNA) where: Base-Base interactions energy: -361.740 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.082 local terms energy: -123.386550 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -35.756 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -455.349776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.349776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.370913 (E_RNA) where: Base-Base interactions energy: -336.468 where: short stacking energy: -123.601 Base-Backbone interact. energy: 0.948 local terms energy: -128.213204 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -597.404132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.404132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994489 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.001 local terms energy: -172.130394 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -550.705051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.347153 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -149.085 Base-Backbone interact. energy: 4.063 local terms energy: -148.852522 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -40.845 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -548.486051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.486051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.184035 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -145.123 Base-Backbone interact. energy: 0.199 local terms energy: -146.818745 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -539.179284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.437965 (E_RNA) where: Base-Base interactions energy: -398.530 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.063 local terms energy: -140.845501 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -531.346485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.090616 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -143.446 Base-Backbone interact. energy: -0.195 local terms energy: -147.589594 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -517.509591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.509591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.988985 (E_RNA) where: Base-Base interactions energy: -386.449 where: short stacking energy: -138.997 Base-Backbone interact. energy: 1.679 local terms energy: -135.218433 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -37.539 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: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -486.923766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.923766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.194188 (E_RNA) where: Base-Base interactions energy: -363.447 where: short stacking energy: -136.538 Base-Backbone interact. energy: 0.987 local terms energy: -125.734074 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -37.435 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -494.025203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.025203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.518306 (E_RNA) where: Base-Base interactions energy: -369.905 where: short stacking energy: -130.344 Base-Backbone interact. energy: -0.204 local terms energy: -126.409137 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -481.454617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.454617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.953815 (E_RNA) where: Base-Base interactions energy: -372.394 where: short stacking energy: -141.637 Base-Backbone interact. energy: 3.873 local terms energy: -116.433118 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -428.277118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.277118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.511622 (E_RNA) where: Base-Base interactions energy: -314.218 where: short stacking energy: -112.593 Base-Backbone interact. energy: 0.371 local terms energy: -120.664660 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -598.345050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.596073 (E_RNA) where: Base-Base interactions energy: -430.862 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.000 local terms energy: -167.733898 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -51.846 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -550.712706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.457250 (E_RNA) where: Base-Base interactions energy: -405.422 where: short stacking energy: -151.989 Base-Backbone interact. energy: -0.647 local terms energy: -145.388179 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -536.950310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.181931 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -148.847 Base-Backbone interact. energy: 0.122 local terms energy: -130.211294 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -546.464653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.570240 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -144.983 Base-Backbone interact. energy: 0.325 local terms energy: -148.738545 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -542.108340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.108340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480729 (E_RNA) where: Base-Base interactions energy: -392.726 where: short stacking energy: -142.415 Base-Backbone interact. energy: 0.745 local terms energy: -150.500034 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -515.126652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.126652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.560175 (E_RNA) where: Base-Base interactions energy: -381.387 where: short stacking energy: -134.341 Base-Backbone interact. energy: -0.754 local terms energy: -134.419170 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -484.902401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.902401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211385 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.041 local terms energy: -132.035816 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -481.824248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.824248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.326035 (E_RNA) where: Base-Base interactions energy: -362.512 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.454 local terms energy: -123.360432 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -445.477901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.477901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.591585 (E_RNA) where: Base-Base interactions energy: -330.914 where: short stacking energy: -123.745 Base-Backbone interact. energy: 0.526 local terms energy: -119.204097 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 4.114 (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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -453.858886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.858886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.509687 (E_RNA) where: Base-Base interactions energy: -334.727 where: short stacking energy: -126.840 Base-Backbone interact. energy: 0.874 local terms energy: -125.657455 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -596.216885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.216885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427081 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.004 local terms energy: -168.916473 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -51.353 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: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -560.303305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.303305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778616 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -149.277 Base-Backbone interact. energy: 0.704 local terms energy: -146.632343 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -42.680 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: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -549.898284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476681 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -155.046 Base-Backbone interact. energy: 0.083 local terms energy: -143.774733 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -529.394151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.394151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.141613 (E_RNA) where: Base-Base interactions energy: -384.315 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.810 local terms energy: -145.017214 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -42.238 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -536.822905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.822905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.465059 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -145.609 Base-Backbone interact. energy: 0.642 local terms energy: -147.511009 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -41.303 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -513.716668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.681289 (E_RNA) where: Base-Base interactions energy: -370.493 where: short stacking energy: -140.354 Base-Backbone interact. energy: -1.082 local terms energy: -145.209016 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -510.928373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.928373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314931 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -138.112 Base-Backbone interact. energy: 1.480 local terms energy: -132.455754 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.769 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -468.597377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.597377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.782000 (E_RNA) where: Base-Base interactions energy: -355.350 where: short stacking energy: -123.807 Base-Backbone interact. energy: -2.000 local terms energy: -113.431363 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -462.843637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.843637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224862 (E_RNA) where: Base-Base interactions energy: -341.969 where: short stacking energy: -121.556 Base-Backbone interact. energy: -1.679 local terms energy: -124.571968 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -443.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.159640 (E_RNA) where: Base-Base interactions energy: -346.103 where: short stacking energy: -121.789 Base-Backbone interact. energy: -0.390 local terms energy: -100.665897 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -592.430090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.547636 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.000 local terms energy: -165.447744 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -52.955 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -560.884963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.542384 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -146.895 Base-Backbone interact. energy: 2.137 local terms energy: -156.892491 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -552.766978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.158918 (E_RNA) where: Base-Base interactions energy: -402.401 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.190 local terms energy: -150.568111 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -556.079846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.079846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290993 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -151.139 Base-Backbone interact. energy: 1.215 local terms energy: -150.435888 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -534.400614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.779306 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -148.479 Base-Backbone interact. energy: 0.209 local terms energy: -142.195731 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -501.090051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.914464 (E_RNA) where: Base-Base interactions energy: -375.410 where: short stacking energy: -126.994 Base-Backbone interact. energy: 1.388 local terms energy: -129.020308 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -490.003433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.003433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.283939 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -136.578 Base-Backbone interact. energy: -0.804 local terms energy: -128.106630 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -469.858456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.858456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029811 (E_RNA) where: Base-Base interactions energy: -336.589 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.287 local terms energy: -137.766990 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -471.558997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.558997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.214391 (E_RNA) where: Base-Base interactions energy: -348.652 where: short stacking energy: -132.168 Base-Backbone interact. energy: 0.333 local terms energy: -130.894559 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -465.099597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.099597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.001097 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.663 local terms energy: -130.531936 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -38.809 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -596.925262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078181 (E_RNA) where: Base-Base interactions energy: -426.582 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.000 local terms energy: -170.495478 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -556.346960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.744269 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.450 local terms energy: -152.283777 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -41.054 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: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -550.951222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.951222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.465754 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.169 local terms energy: -152.874106 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -41.732 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -541.611705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.611705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.149433 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -141.216 Base-Backbone interact. energy: 0.045 local terms energy: -150.416975 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -39.123 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -508.026415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.707608 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.631 local terms energy: -145.467595 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -509.426172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.426172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985814 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -144.299 Base-Backbone interact. energy: 0.367 local terms energy: -125.961435 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -486.916670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.916670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.942408 (E_RNA) where: Base-Base interactions energy: -343.398 where: short stacking energy: -129.782 Base-Backbone interact. energy: 0.636 local terms energy: -147.407108 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -490.625101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.806852 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -129.331 Base-Backbone interact. energy: 4.588 local terms energy: -127.083360 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 2.182 (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: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -463.123660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.123660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.650321 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -127.288 Base-Backbone interact. energy: -0.565 local terms energy: -115.197643 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -447.474562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.474562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.705685 (E_RNA) where: Base-Base interactions energy: -332.330 where: short stacking energy: -114.498 Base-Backbone interact. energy: 0.143 local terms energy: -118.519217 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -591.458908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.458908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783244 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -165.080 Base-Backbone interact. energy: -0.003 local terms energy: -162.161912 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -565.058800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.058800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398565 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.474 local terms energy: -155.508774 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -44.284 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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -547.614909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.614909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.096236 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -147.454 Base-Backbone interact. energy: 3.730 local terms energy: -151.404177 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -547.644052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.436141 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -136.493 Base-Backbone interact. energy: 0.292 local terms energy: -159.767658 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -40.626 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: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -527.984926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.984926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.835723 (E_RNA) where: Base-Base interactions energy: -387.189 where: short stacking energy: -143.561 Base-Backbone interact. energy: -0.821 local terms energy: -141.826500 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -486.164422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.164422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.214186 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -126.950 Base-Backbone interact. energy: -1.782 local terms energy: -129.458729 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -512.009021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.009021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.671777 (E_RNA) where: Base-Base interactions energy: -366.743 where: short stacking energy: -130.956 Base-Backbone interact. energy: 3.078 local terms energy: -149.006853 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -511.527427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.527427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.741164 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -135.254 Base-Backbone interact. energy: 0.944 local terms energy: -141.179238 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -40.898 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -448.328830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.328830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.620703 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -123.378 Base-Backbone interact. energy: 0.454 local terms energy: -119.480146 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -442.035558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.035558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.394052 (E_RNA) where: Base-Base interactions energy: -326.450 where: short stacking energy: -119.269 Base-Backbone interact. energy: 0.542 local terms energy: -120.485924 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -31.107 Dist. restrs. and SS energy: 4.358 (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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -589.052870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.052870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.167661 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.003 local terms energy: -164.099135 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -47.519 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -557.724351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368928 (E_RNA) where: Base-Base interactions energy: -404.635 where: short stacking energy: -151.411 Base-Backbone interact. energy: 0.531 local terms energy: -154.265343 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -40.280 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: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -554.694017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.997583 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -147.218 Base-Backbone interact. energy: 2.335 local terms energy: -147.509170 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -39.152 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: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -532.795544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.395975 (E_RNA) where: Base-Base interactions energy: -403.448 where: short stacking energy: -152.954 Base-Backbone interact. energy: 2.179 local terms energy: -132.126613 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -39.939 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -521.597434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.597434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.226015 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -138.379 Base-Backbone interact. energy: 0.651 local terms energy: -151.926372 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -42.612 Dist. restrs. and SS energy: 3.629 (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: 154 Temperature: 1.150000 Total energy: -497.279105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.279105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.223621 (E_RNA) where: Base-Base interactions energy: -356.357 where: short stacking energy: -128.722 Base-Backbone interact. energy: -0.799 local terms energy: -145.068179 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -506.136320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.136320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.556047 (E_RNA) where: Base-Base interactions energy: -365.896 where: short stacking energy: -137.129 Base-Backbone interact. energy: 1.472 local terms energy: -143.132153 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -510.498615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.498615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.244212 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.425 local terms energy: -135.120948 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -440.678404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.678404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.811626 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -116.658 Base-Backbone interact. energy: 5.545 local terms energy: -119.807628 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -424.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.827942 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -117.738 Base-Backbone interact. energy: 3.298 local terms energy: -105.039595 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -592.984171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.984171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.198113 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.000 local terms energy: -160.814865 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -551.632906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.632906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913355 (E_RNA) where: Base-Base interactions energy: -416.846 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.340 local terms energy: -134.726739 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -41.665 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -541.266507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.266507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.757113 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -143.635 Base-Backbone interact. energy: 2.843 local terms energy: -133.578780 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -38.231 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: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -540.812735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.951786 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -145.878 Base-Backbone interact. energy: -0.605 local terms energy: -149.024372 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -41.682 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -532.040075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535099 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -146.134 Base-Backbone interact. energy: -1.038 local terms energy: -148.276094 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -498.654303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.654303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615988 (E_RNA) where: Base-Base interactions energy: -364.700 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.051 local terms energy: -134.865030 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -35.465 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -499.670478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.670478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.317886 (E_RNA) where: Base-Base interactions energy: -362.164 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.445 local terms energy: -141.152920 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -489.510131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.510131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.021861 (E_RNA) where: Base-Base interactions energy: -357.813 where: short stacking energy: -124.986 Base-Backbone interact. energy: -0.455 local terms energy: -133.753687 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -36.603 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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -458.124978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.124978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.068406 (E_RNA) where: Base-Base interactions energy: -336.212 where: short stacking energy: -130.983 Base-Backbone interact. energy: 3.032 local terms energy: -134.888080 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -446.080488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.080488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.077440 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -123.290 Base-Backbone interact. energy: 1.304 local terms energy: -119.047660 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -600.538804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.538804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.837640 (E_RNA) where: Base-Base interactions energy: -442.199 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.001 local terms energy: -158.637767 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -50.651 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.813098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.813098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186657 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -155.204 Base-Backbone interact. energy: 1.149 local terms energy: -153.741597 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -42.820 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -550.601336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965324 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -151.089 Base-Backbone interact. energy: 2.534 local terms energy: -150.942693 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -547.022609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.515996 (E_RNA) where: Base-Base interactions energy: -392.600 where: short stacking energy: -146.289 Base-Backbone interact. energy: 2.356 local terms energy: -157.271977 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -40.826 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: 156 Temperature: 1.100000 Total energy: -529.265588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.265588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653103 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.774 local terms energy: -137.785940 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -500.080210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.080210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.923172 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -136.784 Base-Backbone interact. energy: 1.449 local terms energy: -143.760491 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.334 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -512.697515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.855116 (E_RNA) where: Base-Base interactions energy: -373.595 where: short stacking energy: -133.424 Base-Backbone interact. energy: -0.155 local terms energy: -141.104702 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -471.494224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.494224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.768484 (E_RNA) where: Base-Base interactions energy: -345.797 where: short stacking energy: -122.287 Base-Backbone interact. energy: -0.483 local terms energy: -126.488600 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -491.925479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.925479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.091282 (E_RNA) where: Base-Base interactions energy: -353.473 where: short stacking energy: -124.827 Base-Backbone interact. energy: 0.181 local terms energy: -140.799401 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -452.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.391925 (E_RNA) where: Base-Base interactions energy: -345.545 where: short stacking energy: -122.792 Base-Backbone interact. energy: -0.070 local terms energy: -107.777364 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -38.019 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: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -595.999487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.999487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400609 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.002 local terms energy: -169.903190 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -556.929623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364796 (E_RNA) where: Base-Base interactions energy: -400.761 where: short stacking energy: -146.812 Base-Backbone interact. energy: -0.034 local terms energy: -157.453349 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -547.830794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448942 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -151.546 Base-Backbone interact. energy: 0.708 local terms energy: -152.831995 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -41.223 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -535.657407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.657407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.631335 (E_RNA) where: Base-Base interactions energy: -390.263 where: short stacking energy: -139.814 Base-Backbone interact. energy: -0.231 local terms energy: -146.138113 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -39.489 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -520.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.708224 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.574 local terms energy: -135.904194 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 3.547 (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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -510.384378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.384378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.016440 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -139.823 Base-Backbone interact. energy: -0.838 local terms energy: -125.097259 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -39.243 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: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -483.164736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.164736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520558 (E_RNA) where: Base-Base interactions energy: -355.976 where: short stacking energy: -124.104 Base-Backbone interact. energy: 1.654 local terms energy: -130.198491 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -33.994 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -518.853883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.853883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999908 (E_RNA) where: Base-Base interactions energy: -379.561 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.650 local terms energy: -138.788967 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -41.659 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: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -477.300797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.300797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.196212 (E_RNA) where: Base-Base interactions energy: -347.020 where: short stacking energy: -138.543 Base-Backbone interact. energy: 0.368 local terms energy: -133.544557 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -37.702 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -464.068313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.068313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.633453 (E_RNA) where: Base-Base interactions energy: -344.170 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.561 local terms energy: -122.902593 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -601.983738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.983738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.305707 (E_RNA) where: Base-Base interactions energy: -433.533 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.003 local terms energy: -168.770426 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -37.057 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.408 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: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -558.804788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377508 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.222 local terms energy: -152.414458 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -554.787219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.787219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.788859 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -148.331 Base-Backbone interact. energy: 2.238 local terms energy: -148.967298 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.513 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -536.612176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.612176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.740553 (E_RNA) where: Base-Base interactions energy: -395.007 where: short stacking energy: -149.540 Base-Backbone interact. energy: 0.431 local terms energy: -143.164471 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -510.295669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.295669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.117862 (E_RNA) where: Base-Base interactions energy: -381.026 where: short stacking energy: -140.089 Base-Backbone interact. energy: 0.988 local terms energy: -132.080086 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -503.720504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.720504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.627315 (E_RNA) where: Base-Base interactions energy: -375.883 where: short stacking energy: -136.969 Base-Backbone interact. energy: -0.306 local terms energy: -129.438071 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -498.966494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.966494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.487199 (E_RNA) where: Base-Base interactions energy: -361.536 where: short stacking energy: -142.024 Base-Backbone interact. energy: 0.717 local terms energy: -141.668517 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -42.677 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -471.644232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.644232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.061385 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -107.659 Base-Backbone interact. energy: -0.305 local terms energy: -142.271057 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -482.562633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948784 (E_RNA) where: Base-Base interactions energy: -363.678 where: short stacking energy: -131.458 Base-Backbone interact. energy: 1.135 local terms energy: -122.347213 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -467.900863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.900863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.720106 (E_RNA) where: Base-Base interactions energy: -352.136 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.736 local terms energy: -118.847799 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -600.923183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.923183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.988437 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -170.372769 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -50.272 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -546.823720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.823720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.208269 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -145.178 Base-Backbone interact. energy: 0.719 local terms energy: -156.965258 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -554.086067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.086067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.378258 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.603 local terms energy: -159.405087 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -535.873653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.873653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.427310 (E_RNA) where: Base-Base interactions energy: -393.351 where: short stacking energy: -147.769 Base-Backbone interact. energy: 2.381 local terms energy: -145.456909 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -520.557517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.557517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.555762 (E_RNA) where: Base-Base interactions energy: -375.019 where: short stacking energy: -138.081 Base-Backbone interact. energy: -1.183 local terms energy: -145.378382 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -508.835486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.835486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.441080 (E_RNA) where: Base-Base interactions energy: -377.666 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.896 local terms energy: -130.879394 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.300 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: 159 Temperature: 1.200000 Total energy: -501.715639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.715639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.352027 (E_RNA) where: Base-Base interactions energy: -372.720 where: short stacking energy: -138.485 Base-Backbone interact. energy: -0.554 local terms energy: -130.078516 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.531 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -473.671978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.671978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.045736 (E_RNA) where: Base-Base interactions energy: -360.374 where: short stacking energy: -131.046 Base-Backbone interact. energy: 1.799 local terms energy: -115.470631 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -37.894 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: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -470.361362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.361362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921559 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -128.068 Base-Backbone interact. energy: -0.074 local terms energy: -120.109446 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -35.467 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -478.074841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.074841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.459579 (E_RNA) where: Base-Base interactions energy: -345.998 where: short stacking energy: -134.244 Base-Backbone interact. energy: 0.349 local terms energy: -135.809868 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -595.843031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069362 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -170.015 Base-Backbone interact. energy: -0.005 local terms energy: -159.237285 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -50.614 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: 160 Temperature: 0.950000 Total energy: -552.605268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099668 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -145.000 Base-Backbone interact. energy: 0.485 local terms energy: -152.677282 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -41.654 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -546.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.720794 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -154.614 Base-Backbone interact. energy: 0.680 local terms energy: -142.035059 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -540.668292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.668292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457326 (E_RNA) where: Base-Base interactions energy: -391.611 where: short stacking energy: -146.317 Base-Backbone interact. energy: 0.231 local terms energy: -150.077171 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -41.817 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -527.865684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.865684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.081817 (E_RNA) where: Base-Base interactions energy: -385.287 where: short stacking energy: -139.103 Base-Backbone interact. energy: -1.114 local terms energy: -142.680331 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -509.334970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.542744 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.153 local terms energy: -132.052535 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -484.898070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.898070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.672192 (E_RNA) where: Base-Base interactions energy: -363.280 where: short stacking energy: -137.070 Base-Backbone interact. energy: 0.715 local terms energy: -125.157735 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 2.774 (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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -491.940071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.200007 (E_RNA) where: Base-Base interactions energy: -368.758 where: short stacking energy: -136.487 Base-Backbone interact. energy: 0.391 local terms energy: -127.832729 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -476.584734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.584734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.980910 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.322 local terms energy: -121.600304 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -34.841 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: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -477.869603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.869603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615567 (E_RNA) where: Base-Base interactions energy: -354.092 where: short stacking energy: -131.713 Base-Backbone interact. energy: 0.736 local terms energy: -127.259035 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -599.154678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.569492 (E_RNA) where: Base-Base interactions energy: -427.575 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.001 local terms energy: -171.994074 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -553.524354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.524354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191618 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -151.726 Base-Backbone interact. energy: 0.701 local terms energy: -145.580731 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -40.059 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: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -546.487991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.487991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809277 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -148.804 Base-Backbone interact. energy: 0.397 local terms energy: -151.546391 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -531.267822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.267822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.065175 (E_RNA) where: Base-Base interactions energy: -382.066 where: short stacking energy: -134.945 Base-Backbone interact. energy: 0.914 local terms energy: -151.913595 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -538.976346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269099 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.252 local terms energy: -128.831882 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -512.885869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.885869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489062 (E_RNA) where: Base-Base interactions energy: -374.595 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.365 local terms energy: -139.529501 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -479.178260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.178260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.202238 (E_RNA) where: Base-Base interactions energy: -351.645 where: short stacking energy: -124.519 Base-Backbone interact. energy: -0.827 local terms energy: -127.730459 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -39.596 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -476.014236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.014236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.036015 (E_RNA) where: Base-Base interactions energy: -351.396 where: short stacking energy: -127.743 Base-Backbone interact. energy: 3.241 local terms energy: -128.881414 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -450.698155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.698155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.716444 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.841 local terms energy: -119.126139 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -487.141241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.660488 (E_RNA) where: Base-Base interactions energy: -366.094 where: short stacking energy: -137.892 Base-Backbone interact. energy: 1.409 local terms energy: -126.975435 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -598.102312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.193706 (E_RNA) where: Base-Base interactions energy: -429.189 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.004 local terms energy: -169.000702 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -51.396 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -552.250875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.477535 (E_RNA) where: Base-Base interactions energy: -402.638 where: short stacking energy: -149.357 Base-Backbone interact. energy: 0.367 local terms energy: -151.207065 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.438 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: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -535.499193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715515 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -142.330 Base-Backbone interact. energy: 1.483 local terms energy: -147.335706 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -528.664157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.664157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.555146 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -140.590 Base-Backbone interact. energy: -1.169 local terms energy: -138.381096 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -538.179091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.179091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.507949 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.031 local terms energy: -146.530641 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -517.340496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.340496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.653421 (E_RNA) where: Base-Base interactions energy: -379.689 where: short stacking energy: -141.710 Base-Backbone interact. energy: -0.041 local terms energy: -137.923121 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -493.921300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.921300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.254586 (E_RNA) where: Base-Base interactions energy: -371.361 where: short stacking energy: -139.564 Base-Backbone interact. energy: -1.156 local terms energy: -126.738451 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -481.606367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.606367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.517416 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -135.832 Base-Backbone interact. energy: 1.913 local terms energy: -116.180276 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -38.476 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: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -511.639617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.639617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.993742 (E_RNA) where: Base-Base interactions energy: -379.134 where: short stacking energy: -137.466 Base-Backbone interact. energy: 1.633 local terms energy: -134.492503 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -38.696 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -447.615713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.615713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157979 (E_RNA) where: Base-Base interactions energy: -330.728 where: short stacking energy: -125.428 Base-Backbone interact. energy: -0.972 local terms energy: -124.457849 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -596.109905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.428118 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.008 local terms energy: -168.130113 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -49.206 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -552.807772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.807772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.803977 (E_RNA) where: Base-Base interactions energy: -403.817 where: short stacking energy: -148.606 Base-Backbone interact. energy: 2.568 local terms energy: -152.554713 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -43.598 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: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -542.691985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.691985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.489969 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -147.563 Base-Backbone interact. energy: 1.299 local terms energy: -150.223289 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -544.780659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.780659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413224 (E_RNA) where: Base-Base interactions energy: -408.650 where: short stacking energy: -156.006 Base-Backbone interact. energy: 0.039 local terms energy: -136.801966 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -43.072 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -514.881502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.881502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.707071 (E_RNA) where: Base-Base interactions energy: -377.515 where: short stacking energy: -134.506 Base-Backbone interact. energy: 2.095 local terms energy: -140.345805 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -499.612722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.612722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.605875 (E_RNA) where: Base-Base interactions energy: -357.009 where: short stacking energy: -131.776 Base-Backbone interact. energy: 0.287 local terms energy: -146.883138 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 3.993 (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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -509.988753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.466168 (E_RNA) where: Base-Base interactions energy: -383.535 where: short stacking energy: -133.454 Base-Backbone interact. energy: -0.392 local terms energy: -126.539126 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -485.915314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.357092 (E_RNA) where: Base-Base interactions energy: -345.061 where: short stacking energy: -136.249 Base-Backbone interact. energy: 0.828 local terms energy: -144.124301 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -38.281 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: 163 Temperature: 1.300000 Total energy: -461.575042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.575042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.332584 (E_RNA) where: Base-Base interactions energy: -346.560 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.969 local terms energy: -115.803294 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -37.930 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -430.479048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.479048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.931739 (E_RNA) where: Base-Base interactions energy: -316.976 where: short stacking energy: -114.559 Base-Backbone interact. energy: 2.107 local terms energy: -120.062925 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -591.692989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.692989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061849 (E_RNA) where: Base-Base interactions energy: -428.598 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.002 local terms energy: -163.461904 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -50.469 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: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -557.289564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.289564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505557 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -151.047 Base-Backbone interact. energy: 1.318 local terms energy: -150.098958 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -552.722112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.931467 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -144.401 Base-Backbone interact. energy: 0.510 local terms energy: -156.920093 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -529.995204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.575620 (E_RNA) where: Base-Base interactions energy: -384.245 where: short stacking energy: -140.854 Base-Backbone interact. energy: 0.882 local terms energy: -149.212379 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -40.995 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -514.598576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.598576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.281265 (E_RNA) where: Base-Base interactions energy: -383.419 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.523 local terms energy: -131.339452 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -518.397609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.397609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.839738 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -147.054 Base-Backbone interact. energy: 0.289 local terms energy: -134.755579 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -38.286 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -501.343913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.343913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.278439 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -135.918 Base-Backbone interact. energy: 2.828 local terms energy: -137.282423 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.579 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: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -495.028026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.028026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052584 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -128.511 Base-Backbone interact. energy: 0.692 local terms energy: -130.598796 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -39.707 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: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -453.663129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.663129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.238392 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -124.554 Base-Backbone interact. energy: 1.616 local terms energy: -114.229849 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -470.450738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.450738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.964810 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.829 local terms energy: -129.959284 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 5.514 (S_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: 165 Temperature: 0.900000 Total energy: -581.371632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956805 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.001 local terms energy: -148.344940 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -546.401098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.575957 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -143.571 Base-Backbone interact. energy: 1.117 local terms energy: -147.701986 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -548.293601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.293601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616690 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -149.622 Base-Backbone interact. energy: 0.715 local terms energy: -145.632668 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -523.216020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219953 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -139.885 Base-Backbone interact. energy: -1.133 local terms energy: -139.177025 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -526.586143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.586143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.727475 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -141.909 Base-Backbone interact. energy: 1.688 local terms energy: -138.067713 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -40.455 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -517.870487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.870487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.491042 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -139.871 Base-Backbone interact. energy: 0.736 local terms energy: -135.919139 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -503.042419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.042419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.752512 (E_RNA) where: Base-Base interactions energy: -367.976 where: short stacking energy: -143.092 Base-Backbone interact. energy: 2.881 local terms energy: -139.657849 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -493.482552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106404 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -131.182 Base-Backbone interact. energy: 4.036 local terms energy: -126.746121 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.561 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -491.432539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.432539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411263 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -131.123 Base-Backbone interact. energy: 2.960 local terms energy: -132.045058 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -471.285318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.285318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.668336 (E_RNA) where: Base-Base interactions energy: -349.945 where: short stacking energy: -122.491 Base-Backbone interact. energy: 1.805 local terms energy: -125.528209 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.145 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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -558.915987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.915987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105272 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -151.703 Base-Backbone interact. energy: 3.373 local terms energy: -153.613033 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -42.691 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: 166 Temperature: 0.950000 Total energy: -586.499827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.887101 (E_RNA) where: Base-Base interactions energy: -427.764 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.003 local terms energy: -159.119873 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.241 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: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -552.341938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.341938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.560281 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.280 local terms energy: -151.301683 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -534.032200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.032200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.784158 (E_RNA) where: Base-Base interactions energy: -394.287 where: short stacking energy: -147.694 Base-Backbone interact. energy: -1.155 local terms energy: -139.342072 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -540.182705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621109 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.347 local terms energy: -142.493012 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -509.406892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.406892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521256 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -138.909 Base-Backbone interact. energy: -2.274 local terms energy: -129.781571 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -499.701658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.701658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.644872 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -130.782 Base-Backbone interact. energy: -1.186 local terms energy: -137.584689 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -490.954705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.954705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.096654 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -135.900 Base-Backbone interact. energy: 1.856 local terms energy: -131.232004 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -34.982 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -473.019697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.019697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.132985 (E_RNA) where: Base-Base interactions energy: -351.840 where: short stacking energy: -134.255 Base-Backbone interact. energy: 0.336 local terms energy: -131.629560 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.775 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -475.361026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.361026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.115758 (E_RNA) where: Base-Base interactions energy: -345.713 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.045 local terms energy: -131.357942 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -40.251 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -548.101510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.101510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.257334 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -148.778 Base-Backbone interact. energy: 0.787 local terms energy: -142.608701 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -39.070 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: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -587.176679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.176679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.466293 (E_RNA) where: Base-Base interactions energy: -436.488 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.180 local terms energy: -150.798405 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -552.417399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.417399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924558 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -157.913 Base-Backbone interact. energy: 1.560 local terms energy: -144.495779 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -42.256 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -540.961433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.961433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578859 (E_RNA) where: Base-Base interactions energy: -396.027 where: short stacking energy: -147.702 Base-Backbone interact. energy: 1.170 local terms energy: -146.722055 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -535.436945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.436945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.063564 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -150.106 Base-Backbone interact. energy: -0.243 local terms energy: -135.149760 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -503.865802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.865802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.932295 (E_RNA) where: Base-Base interactions energy: -366.864 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.324 local terms energy: -139.743699 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -506.757523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.757523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.921914 (E_RNA) where: Base-Base interactions energy: -375.886 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.700 local terms energy: -133.335507 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -483.422165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.422165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.966111 (E_RNA) where: Base-Base interactions energy: -359.600 where: short stacking energy: -124.468 Base-Backbone interact. energy: 0.498 local terms energy: -125.864403 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -33.345 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -489.452068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.452068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.400258 (E_RNA) where: Base-Base interactions energy: -364.458 where: short stacking energy: -137.551 Base-Backbone interact. energy: -0.389 local terms energy: -125.553320 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -37.758 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: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -456.378746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.378746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.776097 (E_RNA) where: Base-Base interactions energy: -336.091 where: short stacking energy: -120.774 Base-Backbone interact. energy: 0.827 local terms energy: -122.511690 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -33.694 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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -593.223236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331022 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.000 local terms energy: -164.387541 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.150 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -556.417330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.536874 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -149.872 Base-Backbone interact. energy: -1.504 local terms energy: -142.711639 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -38.259 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -552.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922367 (E_RNA) where: Base-Base interactions energy: -401.318 where: short stacking energy: -149.951 Base-Backbone interact. energy: -1.103 local terms energy: -150.501510 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -40.330 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -546.830251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.830251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277866 (E_RNA) where: Base-Base interactions energy: -395.613 where: short stacking energy: -147.070 Base-Backbone interact. energy: 1.553 local terms energy: -154.217617 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -42.249 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -527.013726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.013726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903622 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -145.480 Base-Backbone interact. energy: 0.998 local terms energy: -149.270637 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -39.225 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: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -497.580162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.580162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.100785 (E_RNA) where: Base-Base interactions energy: -358.285 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.652 local terms energy: -141.163802 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 2.521 (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: 168 Temperature: 1.200000 Total energy: -488.465376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.465376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.630269 (E_RNA) where: Base-Base interactions energy: -359.708 where: short stacking energy: -132.770 Base-Backbone interact. energy: 1.179 local terms energy: -132.101371 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.949 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -497.559783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.559783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.118726 (E_RNA) where: Base-Base interactions energy: -370.333 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.048 local terms energy: -127.736847 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -483.281605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.281605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.414479 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -140.055 Base-Backbone interact. energy: -0.429 local terms energy: -111.587973 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 6.133 (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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -462.728381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.728381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.942757 (E_RNA) where: Base-Base interactions energy: -347.577 where: short stacking energy: -127.143 Base-Backbone interact. energy: 2.629 local terms energy: -121.995297 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 4.214 (S_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: 169 Temperature: 0.900000 Total energy: -596.051953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.051953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369952 (E_RNA) where: Base-Base interactions energy: -423.147 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.290 local terms energy: -172.932682 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -51.191 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: 169 Temperature: 0.950000 Total energy: -555.670341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895385 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -155.449 Base-Backbone interact. energy: 0.302 local terms energy: -151.657471 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -43.858 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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -542.595215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.595215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.205004 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -146.570 Base-Backbone interact. energy: 2.773 local terms energy: -149.900555 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -43.551 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: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -541.877205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.877205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.168344 (E_RNA) where: Base-Base interactions energy: -402.844 where: short stacking energy: -149.778 Base-Backbone interact. energy: 0.992 local terms energy: -140.315961 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -39.925 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: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -525.724422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.724422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.970328 (E_RNA) where: Base-Base interactions energy: -383.675 where: short stacking energy: -134.849 Base-Backbone interact. energy: 0.817 local terms energy: -143.112052 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -504.566950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.566950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.956670 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -139.371 Base-Backbone interact. energy: 0.783 local terms energy: -142.430251 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -40.109 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -494.247500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.247500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.045050 (E_RNA) where: Base-Base interactions energy: -375.779 where: short stacking energy: -129.615 Base-Backbone interact. energy: -0.223 local terms energy: -120.043043 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -479.859826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.859826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500663 (E_RNA) where: Base-Base interactions energy: -354.667 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.351 local terms energy: -135.413595 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -467.716516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.716516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.822405 (E_RNA) where: Base-Base interactions energy: -354.364 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.211 local terms energy: -119.247784 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -483.810656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.810656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.223725 (E_RNA) where: Base-Base interactions energy: -353.838 where: short stacking energy: -125.976 Base-Backbone interact. energy: 0.839 local terms energy: -132.224462 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 1.413 (S_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: 170 Temperature: 0.900000 Total energy: -592.821653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.078248 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.001 local terms energy: -167.891753 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -562.097423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.601998 (E_RNA) where: Base-Base interactions energy: -410.667 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.028 local terms energy: -151.907562 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -546.244087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.244087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457574 (E_RNA) where: Base-Base interactions energy: -405.294 where: short stacking energy: -143.222 Base-Backbone interact. energy: 2.484 local terms energy: -143.647326 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -41.757 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -534.982598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.982598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.119769 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -148.628 Base-Backbone interact. energy: 1.887 local terms energy: -136.549649 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -41.291 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: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -521.502855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.502855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.190497 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -136.439 Base-Backbone interact. energy: 0.634 local terms energy: -139.927681 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -524.177676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.177676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.157616 (E_RNA) where: Base-Base interactions energy: -384.599 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.312 local terms energy: -140.247020 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -37.678 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -501.959510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.959510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.695999 (E_RNA) where: Base-Base interactions energy: -368.109 where: short stacking energy: -127.996 Base-Backbone interact. energy: 1.134 local terms energy: -136.721210 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -483.389734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.389734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395892 (E_RNA) where: Base-Base interactions energy: -344.411 where: short stacking energy: -127.612 Base-Backbone interact. energy: -2.589 local terms energy: -139.396817 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -38.766 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: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -461.034103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663086 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.082 local terms energy: -116.450382 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -453.244219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.244219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.472735 (E_RNA) where: Base-Base interactions energy: -342.166 where: short stacking energy: -124.872 Base-Backbone interact. energy: 0.489 local terms energy: -114.795162 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -592.943385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.943385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.125097 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.125 local terms energy: -165.122377 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -51.952 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -554.479456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.042297 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -151.681 Base-Backbone interact. energy: 6.904 local terms energy: -155.922713 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -42.757 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: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -552.187591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.187591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.630439 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -155.618 Base-Backbone interact. energy: -0.390 local terms energy: -141.733627 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -542.737256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.338718 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.501 local terms energy: -149.216771 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -520.514504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.514504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.698555 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -140.591 Base-Backbone interact. energy: 0.320 local terms energy: -143.677149 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -524.497051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.497051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376519 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -152.805 Base-Backbone interact. energy: 1.509 local terms energy: -130.462504 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.879 (S_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: 171 Temperature: 1.200000 Total energy: -486.358589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.358589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.693690 (E_RNA) where: Base-Base interactions energy: -361.486 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.828 local terms energy: -126.378858 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -473.901397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.821583 (E_RNA) where: Base-Base interactions energy: -358.669 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.002 local terms energy: -121.020783 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -475.900562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634659 (E_RNA) where: Base-Base interactions energy: -355.972 where: short stacking energy: -132.905 Base-Backbone interact. energy: 1.349 local terms energy: -124.012236 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -447.062418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.062418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.972085 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -120.973 Base-Backbone interact. energy: 0.723 local terms energy: -124.902091 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -38.668 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -589.775449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.775449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001179 (E_RNA) where: Base-Base interactions energy: -429.748 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.043 local terms energy: -160.210045 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -48.537 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -557.607601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.263867 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -154.725 Base-Backbone interact. energy: 0.297 local terms energy: -146.587853 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -547.181664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.181664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373083 (E_RNA) where: Base-Base interactions energy: -403.244 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.065 local terms energy: -144.063781 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -544.513455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.513455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051313 (E_RNA) where: Base-Base interactions energy: -403.448 where: short stacking energy: -148.569 Base-Backbone interact. energy: 3.892 local terms energy: -145.495230 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -39.805 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -520.864196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.595305 (E_RNA) where: Base-Base interactions energy: -376.864 where: short stacking energy: -134.710 Base-Backbone interact. energy: -0.577 local terms energy: -144.154596 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -511.633450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362616 (E_RNA) where: Base-Base interactions energy: -378.809 where: short stacking energy: -134.216 Base-Backbone interact. energy: 0.498 local terms energy: -134.051887 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -35.584 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -496.618865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.618865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.927855 (E_RNA) where: Base-Base interactions energy: -362.978 where: short stacking energy: -134.562 Base-Backbone interact. energy: -1.419 local terms energy: -138.803987 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -488.378313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.378313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.490952 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -132.376 Base-Backbone interact. energy: 0.927 local terms energy: -133.190473 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 4.113 (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: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -480.953541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.953541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.564221 (E_RNA) where: Base-Base interactions energy: -353.639 where: short stacking energy: -128.959 Base-Backbone interact. energy: -0.108 local terms energy: -132.817287 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -467.492876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.492876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546358 (E_RNA) where: Base-Base interactions energy: -351.182 where: short stacking energy: -132.441 Base-Backbone interact. energy: 3.265 local terms energy: -122.629409 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 3.053 (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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -586.066176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223344 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.002 local terms energy: -158.739993 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -48.658 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: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -553.664919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.664919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.822406 (E_RNA) where: Base-Base interactions energy: -405.305 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.355 local terms energy: -148.162938 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -550.853357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195581 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -152.308 Base-Backbone interact. energy: 0.197 local terms energy: -141.881261 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -531.875120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.875120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.371977 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -138.782 Base-Backbone interact. energy: 8.002 local terms energy: -144.713647 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -522.303250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.303250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.543818 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -140.036 Base-Backbone interact. energy: 1.501 local terms energy: -135.021438 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -509.221051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.221051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.877837 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.428 local terms energy: -132.779498 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -499.351805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.351805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.165202 (E_RNA) where: Base-Base interactions energy: -366.340 where: short stacking energy: -139.997 Base-Backbone interact. energy: -1.204 local terms energy: -133.621443 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -39.141 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -503.706184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.706184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542358 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -126.295 Base-Backbone interact. energy: 1.187 local terms energy: -134.613028 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -39.478 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -477.686391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.686391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.636407 (E_RNA) where: Base-Base interactions energy: -354.274 where: short stacking energy: -116.931 Base-Backbone interact. energy: 2.182 local terms energy: -128.544542 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -483.940786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.940786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.697149 (E_RNA) where: Base-Base interactions energy: -354.572 where: short stacking energy: -124.933 Base-Backbone interact. energy: -0.957 local terms energy: -130.167782 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -590.138398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.138398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.371877 (E_RNA) where: Base-Base interactions energy: -425.783 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.002 local terms energy: -164.586848 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.484 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -561.223965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.500734 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -150.070 Base-Backbone interact. energy: 0.404 local terms energy: -149.799977 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -42.071 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: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -546.248103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.248103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636724 (E_RNA) where: Base-Base interactions energy: -398.024 where: short stacking energy: -145.189 Base-Backbone interact. energy: 0.565 local terms energy: -149.177805 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -39.713 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: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -522.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.992724 (E_RNA) where: Base-Base interactions energy: -387.493 where: short stacking energy: -136.875 Base-Backbone interact. energy: 2.582 local terms energy: -138.081988 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -509.345750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.707392 (E_RNA) where: Base-Base interactions energy: -377.426 where: short stacking energy: -138.987 Base-Backbone interact. energy: 0.084 local terms energy: -132.365660 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -518.379203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.855289 (E_RNA) where: Base-Base interactions energy: -377.513 where: short stacking energy: -136.224 Base-Backbone interact. energy: 2.251 local terms energy: -143.593252 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -509.169795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324198 (E_RNA) where: Base-Base interactions energy: -379.452 where: short stacking energy: -137.814 Base-Backbone interact. energy: -0.081 local terms energy: -132.791383 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 3.154 (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: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -476.809882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.809882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.740868 (E_RNA) where: Base-Base interactions energy: -359.434 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.679 local terms energy: -119.627949 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -38.833 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: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -475.318652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.655299 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.783 local terms energy: -129.457727 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 3.337 (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: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -474.040851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.040851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.384773 (E_RNA) where: Base-Base interactions energy: -347.509 where: short stacking energy: -123.781 Base-Backbone interact. energy: 0.008 local terms energy: -133.883722 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -596.974313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125001 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.004 local terms energy: -162.649481 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.722 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: 175 Temperature: 0.950000 Total energy: -553.937410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114316 (E_RNA) where: Base-Base interactions energy: -395.708 where: short stacking energy: -147.344 Base-Backbone interact. energy: 2.830 local terms energy: -161.236056 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -42.237 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -550.141061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.667060 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -155.860 Base-Backbone interact. energy: 1.727 local terms energy: -144.056768 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -39.858 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: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -530.609179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.609179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.380267 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -146.400 Base-Backbone interact. energy: 2.481 local terms energy: -142.577485 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 4.771 (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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -521.586584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.586584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.118494 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.224 local terms energy: -144.149735 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -38.447 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: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -513.854153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.854153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.060194 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -140.668 Base-Backbone interact. energy: -2.414 local terms energy: -142.386711 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -514.015516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.015516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.994516 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -129.963 Base-Backbone interact. energy: -0.695 local terms energy: -150.662318 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -42.377 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: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -490.025918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.025918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.960782 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -134.832 Base-Backbone interact. energy: -0.379 local terms energy: -122.151349 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -38.613 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: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -479.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.587265 (E_RNA) where: Base-Base interactions energy: -355.053 where: short stacking energy: -123.810 Base-Backbone interact. energy: -0.725 local terms energy: -127.809147 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -37.260 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -466.902309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.902309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.571756 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -121.835 Base-Backbone interact. energy: -0.629 local terms energy: -136.725034 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -559.351747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803982 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.195 local terms energy: -146.613977 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -593.275879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.275879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387055 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.002 local terms energy: -163.119516 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.099 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: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -541.305264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.305264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.495939 (E_RNA) where: Base-Base interactions energy: -392.484 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.628 local terms energy: -148.383871 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -528.308464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.308464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.993073 (E_RNA) where: Base-Base interactions energy: -384.387 where: short stacking energy: -140.454 Base-Backbone interact. energy: 4.314 local terms energy: -150.920153 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -506.354126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.354126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.693599 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.055 local terms energy: -129.958790 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -506.178021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.178021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536635 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -131.363 Base-Backbone interact. energy: 1.868 local terms energy: -137.404720 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -523.012131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.662977 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -143.129 Base-Backbone interact. energy: 1.435 local terms energy: -143.328268 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -495.352024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.352024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.039537 (E_RNA) where: Base-Base interactions energy: -361.269 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.005 local terms energy: -136.764979 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -485.210855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.210855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.843252 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -136.701 Base-Backbone interact. energy: 0.280 local terms energy: -124.884241 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -36.502 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: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -468.861070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.861070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.030587 (E_RNA) where: Base-Base interactions energy: -338.939 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.943 local terms energy: -131.148139 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -38.665 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: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -561.630456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.016202 (E_RNA) where: Base-Base interactions energy: -412.747 where: short stacking energy: -147.950 Base-Backbone interact. energy: 0.100 local terms energy: -149.368993 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -42.073 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -584.767274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.767274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950385 (E_RNA) where: Base-Base interactions energy: -426.962 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -157.987741 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.072 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: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -550.349864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684197 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -152.056 Base-Backbone interact. energy: 0.088 local terms energy: -139.742471 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -43.910 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -527.282632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.282632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862413 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -142.776 Base-Backbone interact. energy: 2.366 local terms energy: -140.626896 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -508.055273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.055273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354485 (E_RNA) where: Base-Base interactions energy: -374.349 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.329 local terms energy: -134.676535 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.270 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -503.774965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.774965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.527540 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -138.648 Base-Backbone interact. energy: 4.263 local terms energy: -136.585066 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -518.063620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.063620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641040 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.198 local terms energy: -141.919421 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -40.107 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -494.249775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.249775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709112 (E_RNA) where: Base-Base interactions energy: -366.456 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.636 local terms energy: -130.617530 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -496.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.122613 (E_RNA) where: Base-Base interactions energy: -359.478 where: short stacking energy: -130.647 Base-Backbone interact. energy: 0.717 local terms energy: -141.362105 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -473.494710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.494710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.726586 (E_RNA) where: Base-Base interactions energy: -355.593 where: short stacking energy: -131.252 Base-Backbone interact. energy: 0.596 local terms energy: -119.729651 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -39.765 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: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -592.518742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.518742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709647 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.004 local terms energy: -164.514722 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.432 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -546.350487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.350487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.474552 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.405 local terms energy: -142.713923 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -40.048 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: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -554.726989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285637 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -152.632 Base-Backbone interact. energy: 2.382 local terms energy: -151.992657 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -39.537 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -551.000915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453926 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -154.357 Base-Backbone interact. energy: 2.214 local terms energy: -151.438410 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -43.057 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: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -524.511950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933873 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -139.437 Base-Backbone interact. energy: -1.292 local terms energy: -146.766790 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -39.527 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -512.871314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.871314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.134976 (E_RNA) where: Base-Base interactions energy: -378.022 where: short stacking energy: -135.902 Base-Backbone interact. energy: 0.261 local terms energy: -138.911310 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -507.946915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.946915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545687 (E_RNA) where: Base-Base interactions energy: -364.906 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.437 local terms energy: -146.202261 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -493.402909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.402909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.964727 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.554 local terms energy: -118.335911 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -489.906549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.906549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.962469 (E_RNA) where: Base-Base interactions energy: -358.652 where: short stacking energy: -137.018 Base-Backbone interact. energy: -0.559 local terms energy: -134.751853 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 4.056 (S_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: 178 Temperature: 1.350000 Total energy: -468.169944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.169944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.819998 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -123.287 Base-Backbone interact. energy: 3.062 local terms energy: -132.864038 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -585.177788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.477431 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -161.367 Base-Backbone interact. energy: 0.666 local terms energy: -164.795928 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -51.267 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -558.765782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.765782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160198 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -149.020 Base-Backbone interact. energy: 0.935 local terms energy: -154.008959 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -544.847202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.847202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.697223 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -147.419 Base-Backbone interact. energy: -1.086 local terms energy: -146.954775 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -549.597703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.597703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.953536 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.272 local terms energy: -145.976151 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.327 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -532.283696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.055570 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -140.661 Base-Backbone interact. energy: 1.674 local terms energy: -143.344206 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -520.689687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.689687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.032887 (E_RNA) where: Base-Base interactions energy: -383.758 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.644 local terms energy: -136.630552 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -487.799733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.056584 (E_RNA) where: Base-Base interactions energy: -371.104 where: short stacking energy: -135.631 Base-Backbone interact. energy: 1.116 local terms energy: -121.068601 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -36.128 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -493.339618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.497672 (E_RNA) where: Base-Base interactions energy: -372.810 where: short stacking energy: -135.111 Base-Backbone interact. energy: -0.536 local terms energy: -121.426025 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -485.573187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.573187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.053161 (E_RNA) where: Base-Base interactions energy: -350.319 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.671 local terms energy: -136.063371 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -487.643075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.643075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.837730 (E_RNA) where: Base-Base interactions energy: -364.346 where: short stacking energy: -133.608 Base-Backbone interact. energy: -0.027 local terms energy: -126.465016 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -587.838108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093274 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.240 local terms energy: -160.198147 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -551.383645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712996 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -152.071 Base-Backbone interact. energy: 1.408 local terms energy: -151.088170 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -537.821229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.821229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.209679 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -142.141 Base-Backbone interact. energy: -0.669 local terms energy: -146.869026 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -547.044135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.044135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637026 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.215 local terms energy: -142.290170 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -527.353747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451463 (E_RNA) where: Base-Base interactions energy: -388.651 where: short stacking energy: -142.029 Base-Backbone interact. energy: 0.461 local terms energy: -142.828548 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -524.730773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.730773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238215 (E_RNA) where: Base-Base interactions energy: -395.993 where: short stacking energy: -150.327 Base-Backbone interact. energy: 2.561 local terms energy: -131.806411 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -41.686 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -495.254114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.254114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.990307 (E_RNA) where: Base-Base interactions energy: -365.990 where: short stacking energy: -137.832 Base-Backbone interact. energy: -0.759 local terms energy: -131.241267 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -501.447348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.447348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.143913 (E_RNA) where: Base-Base interactions energy: -374.155 where: short stacking energy: -143.698 Base-Backbone interact. energy: 1.053 local terms energy: -129.041953 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -37.954 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: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -488.561404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.561404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.716543 (E_RNA) where: Base-Base interactions energy: -366.846 where: short stacking energy: -134.654 Base-Backbone interact. energy: -0.810 local terms energy: -126.060253 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -470.171180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.923793 (E_RNA) where: Base-Base interactions energy: -349.543 where: short stacking energy: -129.315 Base-Backbone interact. energy: 0.512 local terms energy: -122.892903 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -593.348858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521484 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.013 local terms energy: -163.265916 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -541.150826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.150826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.419350 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.929 local terms energy: -135.493316 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -539.051300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.051300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.680291 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -151.167 Base-Backbone interact. energy: 2.571 local terms energy: -142.613273 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -40.729 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -545.814931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.246707 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -155.811 Base-Backbone interact. energy: 0.056 local terms energy: -138.664093 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -42.428 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: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -518.510255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697493 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -143.420 Base-Backbone interact. energy: 0.285 local terms energy: -144.774795 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 5.187 (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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -513.546715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.546715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.286174 (E_RNA) where: Base-Base interactions energy: -382.418 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.899 local terms energy: -130.969505 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -490.581614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.581614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.860758 (E_RNA) where: Base-Base interactions energy: -351.295 where: short stacking energy: -121.049 Base-Backbone interact. energy: 1.196 local terms energy: -142.761661 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -38.160 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -513.427651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.427651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156278 (E_RNA) where: Base-Base interactions energy: -374.336 where: short stacking energy: -142.348 Base-Backbone interact. energy: -0.661 local terms energy: -139.159439 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.914 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -486.959240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.959240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.800869 (E_RNA) where: Base-Base interactions energy: -356.824 where: short stacking energy: -129.465 Base-Backbone interact. energy: -0.743 local terms energy: -132.233899 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.274 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -463.552049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257766 (E_RNA) where: Base-Base interactions energy: -337.288 where: short stacking energy: -127.927 Base-Backbone interact. energy: -0.394 local terms energy: -129.576266 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -544.318822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.318822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762793 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.020 local terms energy: -144.959171 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -584.548450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.548450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682943 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.057 local terms energy: -160.650502 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -553.589717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111302 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -150.156 Base-Backbone interact. energy: 2.294 local terms energy: -155.090207 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -43.910 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: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -530.917699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.917699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.267107 (E_RNA) where: Base-Base interactions energy: -397.089 where: short stacking energy: -145.153 Base-Backbone interact. energy: -1.387 local terms energy: -132.790952 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -527.969319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.205099 (E_RNA) where: Base-Base interactions energy: -382.743 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.024 local terms energy: -149.250535 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -508.391706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858938 (E_RNA) where: Base-Base interactions energy: -373.811 where: short stacking energy: -136.037 Base-Backbone interact. energy: -0.202 local terms energy: -134.845887 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -38.039 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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -497.686612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.686612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.614151 (E_RNA) where: Base-Base interactions energy: -374.380 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.534 local terms energy: -124.700013 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -33.116 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -504.759232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.759232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.751693 (E_RNA) where: Base-Base interactions energy: -362.515 where: short stacking energy: -129.530 Base-Backbone interact. energy: 1.331 local terms energy: -145.567364 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -37.006 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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -488.373943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.587299 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -129.160 Base-Backbone interact. energy: -1.152 local terms energy: -136.624244 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 9.213 (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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -461.191898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.191898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.130761 (E_RNA) where: Base-Base interactions energy: -353.608 where: short stacking energy: -123.802 Base-Backbone interact. energy: -0.865 local terms energy: -111.657726 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -556.105585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338611 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -147.412 Base-Backbone interact. energy: 1.035 local terms energy: -154.664414 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -39.091 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -597.292307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.588416 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.010 local terms energy: -162.466399 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -53.475 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -552.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.193846 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -152.463 Base-Backbone interact. energy: 1.364 local terms energy: -148.887023 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -40.914 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: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -538.329993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.329993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666702 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -142.033 Base-Backbone interact. energy: 2.729 local terms energy: -144.755726 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -524.665959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.665959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.509152 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -140.799 Base-Backbone interact. energy: -1.688 local terms energy: -144.850002 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -39.635 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -506.080200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.080200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.454268 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -142.979 Base-Backbone interact. energy: -0.765 local terms energy: -140.176338 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -471.074669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.074669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.046745 (E_RNA) where: Base-Base interactions energy: -359.062 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.411 local terms energy: -112.573262 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -497.996533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.996533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.040914 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.471 local terms energy: -130.445775 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -494.583728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.583728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.000411 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -139.292 Base-Backbone interact. energy: 0.857 local terms energy: -130.753455 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -40.746 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -465.229272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.229272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.104658 (E_RNA) where: Base-Base interactions energy: -347.653 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.915 local terms energy: -120.536417 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -599.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391334 (E_RNA) where: Base-Base interactions energy: -434.376 where: short stacking energy: -166.921 Base-Backbone interact. energy: -0.243 local terms energy: -164.771800 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -51.362 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -543.617880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258710 (E_RNA) where: Base-Base interactions energy: -402.200 where: short stacking energy: -150.931 Base-Backbone interact. energy: 0.571 local terms energy: -143.228068 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -536.939769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.755853 (E_RNA) where: Base-Base interactions energy: -390.224 where: short stacking energy: -150.851 Base-Backbone interact. energy: 0.503 local terms energy: -148.034267 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -43.765 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: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -558.148555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.148555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005645 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -150.468 Base-Backbone interact. energy: 1.751 local terms energy: -149.915717 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -523.098610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.098610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.417494 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -147.742 Base-Backbone interact. energy: 0.793 local terms energy: -132.459202 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -40.316 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -507.363515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.363515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938206 (E_RNA) where: Base-Base interactions energy: -371.690 where: short stacking energy: -138.587 Base-Backbone interact. energy: 0.635 local terms energy: -138.883978 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -507.130708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.578790 (E_RNA) where: Base-Base interactions energy: -373.208 where: short stacking energy: -140.244 Base-Backbone interact. energy: 2.850 local terms energy: -147.220733 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 10.448 (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: 184 Temperature: 1.250000 Total energy: -493.234080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.234080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.062009 (E_RNA) where: Base-Base interactions energy: -371.010 where: short stacking energy: -138.957 Base-Backbone interact. energy: 0.725 local terms energy: -123.777217 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -36.050 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -475.174963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.174963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.120687 (E_RNA) where: Base-Base interactions energy: -351.979 where: short stacking energy: -130.766 Base-Backbone interact. energy: 0.496 local terms energy: -125.637661 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -500.551745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.770781 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -139.154 Base-Backbone interact. energy: 1.733 local terms energy: -129.746132 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -597.153975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445860 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.000 local terms energy: -168.525801 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -553.158190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639203 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -151.596 Base-Backbone interact. energy: 0.272 local terms energy: -149.973713 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -548.703359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.226609 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.210 local terms energy: -142.865177 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -42.297 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -524.975798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.975798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.646274 (E_RNA) where: Base-Base interactions energy: -383.989 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.753 local terms energy: -141.904513 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -40.760 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: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -536.314096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.505092 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -141.311 Base-Backbone interact. energy: 1.774 local terms energy: -146.271088 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -508.575435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.575435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.099801 (E_RNA) where: Base-Base interactions energy: -375.705 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.354 local terms energy: -137.040939 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -490.329478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.329478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.983533 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -132.613 Base-Backbone interact. energy: 2.970 local terms energy: -139.222606 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -478.374933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.374933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.808693 (E_RNA) where: Base-Base interactions energy: -350.878 where: short stacking energy: -128.116 Base-Backbone interact. energy: 0.060 local terms energy: -129.990906 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -473.953629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.953629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.886536 (E_RNA) where: Base-Base interactions energy: -350.388 where: short stacking energy: -130.859 Base-Backbone interact. energy: -0.739 local terms energy: -124.759062 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -492.208563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.208563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.041192 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -139.211 Base-Backbone interact. energy: -0.084 local terms energy: -119.800111 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.366 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -589.108110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.108110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197799 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.001 local terms energy: -159.717264 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.423 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -541.997026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.997026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.421236 (E_RNA) where: Base-Base interactions energy: -400.041 where: short stacking energy: -148.203 Base-Backbone interact. energy: 3.007 local terms energy: -145.387642 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -40.078 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: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -554.185566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.849616 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.156 local terms energy: -147.943186 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -523.686735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.686735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.897149 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.216 local terms energy: -135.613077 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -512.029220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.029220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.902481 (E_RNA) where: Base-Base interactions energy: -372.027 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.790 local terms energy: -141.085186 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 1.873 (S_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: 186 Temperature: 1.150000 Total energy: -519.735293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.735293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.293170 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -142.295 Base-Backbone interact. energy: 1.981 local terms energy: -128.894675 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -483.838144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.838144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.653218 (E_RNA) where: Base-Base interactions energy: -363.911 where: short stacking energy: -129.909 Base-Backbone interact. energy: 0.859 local terms energy: -121.600734 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -39.378 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: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -493.815830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.815830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.338587 (E_RNA) where: Base-Base interactions energy: -373.421 where: short stacking energy: -133.782 Base-Backbone interact. energy: 0.780 local terms energy: -125.697574 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 4.523 (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: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -480.485970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.485970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.274698 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -131.103 Base-Backbone interact. energy: -1.324 local terms energy: -131.139929 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -454.597605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.597605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.985286 (E_RNA) where: Base-Base interactions energy: -340.270 where: short stacking energy: -128.369 Base-Backbone interact. energy: -0.760 local terms energy: -119.955366 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -13.837 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -586.706916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.706916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813068 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.042 local terms energy: -158.933105 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -556.317681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.317681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.764121 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -155.664 Base-Backbone interact. energy: 2.118 local terms energy: -149.323870 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -546.378872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.378872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.801040 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -142.302 Base-Backbone interact. energy: -0.232 local terms energy: -156.786222 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -533.195920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.195920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.403802 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.584 local terms energy: -150.629056 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.120 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -523.510027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.927243 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -148.540 Base-Backbone interact. energy: -1.134 local terms energy: -128.967379 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -521.321772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.321772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.137194 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -140.233 Base-Backbone interact. energy: 0.859 local terms energy: -140.009622 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -41.304 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -504.933521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.165632 (E_RNA) where: Base-Base interactions energy: -376.039 where: short stacking energy: -139.997 Base-Backbone interact. energy: 1.563 local terms energy: -134.689726 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -480.704893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.704893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.299770 (E_RNA) where: Base-Base interactions energy: -361.820 where: short stacking energy: -137.866 Base-Backbone interact. energy: 0.172 local terms energy: -124.652650 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -477.370495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.370495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020185 (E_RNA) where: Base-Base interactions energy: -354.433 where: short stacking energy: -129.673 Base-Backbone interact. energy: -0.154 local terms energy: -124.433037 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -35.253 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -424.704618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.704618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.484298 (E_RNA) where: Base-Base interactions energy: -311.424 where: short stacking energy: -110.215 Base-Backbone interact. energy: -0.934 local terms energy: -118.125948 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -587.125452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.125452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.292418 (E_RNA) where: Base-Base interactions energy: -416.931 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.015 local terms energy: -170.346796 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -51.401 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -556.466701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917353 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -154.377 Base-Backbone interact. energy: 0.836 local terms energy: -146.651447 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -41.564 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: 188 Temperature: 1.000000 Total energy: -547.206194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.206194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640229 (E_RNA) where: Base-Base interactions energy: -404.645 where: short stacking energy: -149.344 Base-Backbone interact. energy: 2.048 local terms energy: -145.043127 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -532.351125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077781 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -144.254 Base-Backbone interact. energy: 2.661 local terms energy: -143.584845 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -38.457 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: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -531.985564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.985564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.281032 (E_RNA) where: Base-Base interactions energy: -389.293 where: short stacking energy: -137.298 Base-Backbone interact. energy: 6.556 local terms energy: -149.544405 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -511.741441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.741441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.074234 (E_RNA) where: Base-Base interactions energy: -375.278 where: short stacking energy: -142.687 Base-Backbone interact. energy: 0.679 local terms energy: -141.475077 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -508.073242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.073242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884510 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -137.349 Base-Backbone interact. energy: -1.450 local terms energy: -134.242503 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.808 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -484.379199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.379199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.974962 (E_RNA) where: Base-Base interactions energy: -357.993 where: short stacking energy: -128.610 Base-Backbone interact. energy: 0.320 local terms energy: -127.302346 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -490.640181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.640181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.668596 (E_RNA) where: Base-Base interactions energy: -371.828 where: short stacking energy: -136.927 Base-Backbone interact. energy: 0.295 local terms energy: -120.135717 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -458.857013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.857013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.245757 (E_RNA) where: Base-Base interactions energy: -353.244 where: short stacking energy: -132.903 Base-Backbone interact. energy: 0.128 local terms energy: -111.129681 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 5.389 (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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -590.798508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.110702 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.003 local terms energy: -163.862194 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -542.768251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.768251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031367 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -153.160 Base-Backbone interact. energy: 1.649 local terms energy: -137.142830 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -40.131 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: 189 Temperature: 1.000000 Total energy: -560.014317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.014317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.222755 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.163 local terms energy: -152.774522 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -44.938 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -531.195329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710872 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -141.322 Base-Backbone interact. energy: -0.098 local terms energy: -146.146683 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -538.966641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.122021 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -142.254 Base-Backbone interact. energy: 6.186 local terms energy: -147.672555 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -511.657163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067424 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -134.758 Base-Backbone interact. energy: 0.137 local terms energy: -137.851038 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -503.231986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.231986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.192254 (E_RNA) where: Base-Base interactions energy: -365.954 where: short stacking energy: -134.146 Base-Backbone interact. energy: -0.843 local terms energy: -137.394903 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -494.912240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.912240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.269719 (E_RNA) where: Base-Base interactions energy: -367.440 where: short stacking energy: -138.162 Base-Backbone interact. energy: 3.694 local terms energy: -136.523440 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -478.105801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.105801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.035910 (E_RNA) where: Base-Base interactions energy: -342.459 where: short stacking energy: -129.556 Base-Backbone interact. energy: -0.540 local terms energy: -139.037451 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 3.930 (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: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -450.326362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.326362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.170350 (E_RNA) where: Base-Base interactions energy: -326.861 where: short stacking energy: -119.519 Base-Backbone interact. energy: 0.526 local terms energy: -128.835837 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 4.844 (S_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: 190 Temperature: 0.900000 Total energy: -593.285138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.769830 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.488 local terms energy: -164.200801 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -546.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.153508 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -149.466 Base-Backbone interact. energy: 0.883 local terms energy: -147.857707 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -558.388277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.388277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.757073 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.456 local terms energy: -142.680375 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -45.176 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -533.563252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.563252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.757514 (E_RNA) where: Base-Base interactions energy: -407.043 where: short stacking energy: -157.556 Base-Backbone interact. energy: -1.325 local terms energy: -126.389262 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -533.325335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.325335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.669784 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.129 local terms energy: -146.616758 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -524.934155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971215 (E_RNA) where: Base-Base interactions energy: -387.298 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.262 local terms energy: -138.411250 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -507.806039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.806039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.326259 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -135.257 Base-Backbone interact. energy: 1.743 local terms energy: -138.725964 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -41.110 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: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -496.336922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.336922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.909854 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -137.402 Base-Backbone interact. energy: -0.648 local terms energy: -124.395493 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -476.842249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.823433 (E_RNA) where: Base-Base interactions energy: -350.653 where: short stacking energy: -132.729 Base-Backbone interact. energy: -1.411 local terms energy: -127.759444 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -38.236 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: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -435.830114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.830114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832449 (E_RNA) where: Base-Base interactions energy: -333.619 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.132 local terms energy: -110.012311 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -599.038267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.250938 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.001 local terms energy: -163.771195 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.732 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -557.637857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.637857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.209290 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -154.962 Base-Backbone interact. energy: 1.421 local terms energy: -147.656180 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -40.701 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -561.445197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.819780 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -157.129 Base-Backbone interact. energy: -0.522 local terms energy: -144.165569 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -539.436711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.436711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877504 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.184 local terms energy: -141.008168 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -42.047 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -537.885453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.299029 (E_RNA) where: Base-Base interactions energy: -392.839 where: short stacking energy: -144.057 Base-Backbone interact. energy: 1.112 local terms energy: -146.572974 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -39.047 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -515.305674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.305674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.987665 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.065 local terms energy: -136.441353 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -517.436173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.443887 (E_RNA) where: Base-Base interactions energy: -386.937 where: short stacking energy: -139.776 Base-Backbone interact. energy: 1.293 local terms energy: -132.800702 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -39.884 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -509.361118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.361118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904719 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.658 local terms energy: -127.107469 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -36.166 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -485.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.261631 (E_RNA) where: Base-Base interactions energy: -365.495 where: short stacking energy: -133.632 Base-Backbone interact. energy: -0.807 local terms energy: -119.958774 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -490.948133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.967761 (E_RNA) where: Base-Base interactions energy: -359.551 where: short stacking energy: -133.351 Base-Backbone interact. energy: -0.539 local terms energy: -132.877765 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -602.881383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.085377 (E_RNA) where: Base-Base interactions energy: -433.775 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.005 local terms energy: -169.305751 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -49.749 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -548.231362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.231362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592502 (E_RNA) where: Base-Base interactions energy: -396.527 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.140 local terms energy: -151.925808 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -41.325 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -550.183258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.485096 (E_RNA) where: Base-Base interactions energy: -394.666 where: short stacking energy: -148.278 Base-Backbone interact. energy: 0.598 local terms energy: -156.416624 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -552.089485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233182 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -157.333 Base-Backbone interact. energy: 1.222 local terms energy: -142.563274 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -522.906956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.722643 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -138.324 Base-Backbone interact. energy: -1.020 local terms energy: -134.839968 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -36.431 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -501.481918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.481918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.398617 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -135.373 Base-Backbone interact. energy: -1.263 local terms energy: -130.045321 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -510.279284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.279284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.101039 (E_RNA) where: Base-Base interactions energy: -379.903 where: short stacking energy: -138.376 Base-Backbone interact. energy: 1.835 local terms energy: -133.033060 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -39.038 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: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -500.982875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.982875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.443815 (E_RNA) where: Base-Base interactions energy: -375.598 where: short stacking energy: -141.115 Base-Backbone interact. energy: 0.453 local terms energy: -126.298980 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -41.155 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: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -492.301359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.301359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.047949 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -135.404 Base-Backbone interact. energy: 1.720 local terms energy: -123.981959 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -475.727082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.727082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.050028 (E_RNA) where: Base-Base interactions energy: -359.663 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.315 local terms energy: -117.071681 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -33.114 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -600.534527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626453 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -167.976 Base-Backbone interact. energy: -0.239 local terms energy: -162.831562 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.929 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -553.702472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.411176 (E_RNA) where: Base-Base interactions energy: -407.606 where: short stacking energy: -153.513 Base-Backbone interact. energy: 2.457 local terms energy: -149.261696 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -534.621480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.160375 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -153.896 Base-Backbone interact. energy: 3.358 local terms energy: -137.309872 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -40.320 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -549.650466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499626 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -154.501 Base-Backbone interact. energy: 0.460 local terms energy: -151.017462 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -506.127594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103468 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -139.935 Base-Backbone interact. energy: 0.519 local terms energy: -139.126454 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 3.976 (S_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: 193 Temperature: 1.150000 Total energy: -531.314268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.314268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.953098 (E_RNA) where: Base-Base interactions energy: -375.442 where: short stacking energy: -136.488 Base-Backbone interact. energy: -1.899 local terms energy: -154.611507 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -509.470398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.470398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.373000 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -135.479 Base-Backbone interact. energy: -0.654 local terms energy: -136.869042 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -518.570627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.570627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685707 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -140.716 Base-Backbone interact. energy: 1.914 local terms energy: -136.614429 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -39.931 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: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -484.530283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.530283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.819135 (E_RNA) where: Base-Base interactions energy: -372.254 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.691 local terms energy: -113.389868 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -478.821468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.821468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.311485 (E_RNA) where: Base-Base interactions energy: -345.808 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.156 local terms energy: -135.347829 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -599.702738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855406 (E_RNA) where: Base-Base interactions energy: -430.819 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.005 local terms energy: -169.031799 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -556.793473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.793473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.952413 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -151.797 Base-Backbone interact. energy: 1.726 local terms energy: -152.639118 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -546.062329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.062329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.354448 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -147.776 Base-Backbone interact. energy: 1.221 local terms energy: -158.124074 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -43.520 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -533.096226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.096226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.462563 (E_RNA) where: Base-Base interactions energy: -391.319 where: short stacking energy: -147.877 Base-Backbone interact. energy: 1.903 local terms energy: -144.046290 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.996 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -521.521958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.521958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466818 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.000 local terms energy: -135.685670 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -39.015 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -516.095316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.095316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.820556 (E_RNA) where: Base-Base interactions energy: -377.002 where: short stacking energy: -134.426 Base-Backbone interact. energy: -0.529 local terms energy: -141.289310 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -497.682607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.682607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.684709 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.487 local terms energy: -128.145992 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -503.961305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.961305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.618922 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -137.868 Base-Backbone interact. energy: 2.875 local terms energy: -139.801612 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -484.003018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.003018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.069019 (E_RNA) where: Base-Base interactions energy: -362.145 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.079 local terms energy: -124.844790 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 3.066 (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: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -458.668134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.668134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.463136 (E_RNA) where: Base-Base interactions energy: -323.696 where: short stacking energy: -109.389 Base-Backbone interact. energy: -1.089 local terms energy: -138.071664 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -596.142325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.142325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.280906 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.001 local terms energy: -163.218090 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -558.727610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.909447 (E_RNA) where: Base-Base interactions energy: -397.657 where: short stacking energy: -148.779 Base-Backbone interact. energy: -1.248 local terms energy: -160.004301 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -44.290 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -550.312274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.541762 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -153.569 Base-Backbone interact. energy: 0.022 local terms energy: -143.980317 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.464 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -525.171303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.171303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.599649 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -154.681 Base-Backbone interact. energy: 1.080 local terms energy: -124.327715 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -528.685924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.685924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440577 (E_RNA) where: Base-Base interactions energy: -387.107 where: short stacking energy: -146.969 Base-Backbone interact. energy: 1.113 local terms energy: -143.446841 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -519.980416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.980416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.462069 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.045 local terms energy: -134.615883 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -41.391 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -532.117220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.117220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.526272 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -143.464 Base-Backbone interact. energy: 2.026 local terms energy: -134.817590 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -39.837 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: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -509.013249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.013249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969207 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -135.731 Base-Backbone interact. energy: 0.697 local terms energy: -146.518279 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -477.124880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.124880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.556601 (E_RNA) where: Base-Base interactions energy: -350.519 where: short stacking energy: -124.576 Base-Backbone interact. energy: 0.735 local terms energy: -132.772470 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -434.591886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.591886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.516725 (E_RNA) where: Base-Base interactions energy: -333.761 where: short stacking energy: -118.865 Base-Backbone interact. energy: 1.066 local terms energy: -109.371988 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -593.731353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.731353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.859035 (E_RNA) where: Base-Base interactions energy: -439.235 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.003 local terms energy: -154.620907 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -566.365274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.365274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.899691 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -152.068 Base-Backbone interact. energy: 0.709 local terms energy: -162.932964 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.637 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: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -548.530770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.530770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.956375 (E_RNA) where: Base-Base interactions energy: -401.030 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.134 local terms energy: -148.490849 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -520.914991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.914991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.558694 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -147.729 Base-Backbone interact. energy: 3.570 local terms energy: -131.912140 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -529.220398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.220398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.192898 (E_RNA) where: Base-Base interactions energy: -386.053 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.464 local terms energy: -145.675470 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -513.354824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.354824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.550847 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.965 local terms energy: -139.590050 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -513.803343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.803343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.464573 (E_RNA) where: Base-Base interactions energy: -374.523 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.573 local terms energy: -143.514070 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -498.986404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.986404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.691679 (E_RNA) where: Base-Base interactions energy: -370.051 where: short stacking energy: -140.344 Base-Backbone interact. energy: 1.822 local terms energy: -134.462801 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -37.465 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -449.057929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.057929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.947622 (E_RNA) where: Base-Base interactions energy: -323.894 where: short stacking energy: -123.109 Base-Backbone interact. energy: -0.370 local terms energy: -133.684046 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -480.879448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.879448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.071318 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -131.356 Base-Backbone interact. energy: 1.981 local terms energy: -125.582744 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -593.799819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.799819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145014 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.280 local terms energy: -165.083756 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.100 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -553.570590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.907023 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.278 local terms energy: -145.472522 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -40.820 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: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -548.623556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.948747 (E_RNA) where: Base-Base interactions energy: -407.918 where: short stacking energy: -157.326 Base-Backbone interact. energy: 1.266 local terms energy: -142.296434 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.775 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: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -534.140483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.140483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.472643 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -150.435 Base-Backbone interact. energy: 3.913 local terms energy: -133.748055 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -519.737112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.737112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.580278 (E_RNA) where: Base-Base interactions energy: -388.256 where: short stacking energy: -148.166 Base-Backbone interact. energy: 0.676 local terms energy: -133.000020 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -40.391 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: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -526.527887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.527887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.821358 (E_RNA) where: Base-Base interactions energy: -392.063 where: short stacking energy: -144.335 Base-Backbone interact. energy: 0.759 local terms energy: -135.516957 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -497.794063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.794063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.618228 (E_RNA) where: Base-Base interactions energy: -357.482 where: short stacking energy: -131.404 Base-Backbone interact. energy: 2.845 local terms energy: -146.981135 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -37.842 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: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -495.425476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.425476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.809259 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -128.164 Base-Backbone interact. energy: -0.132 local terms energy: -125.907638 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -484.053679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.053679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.816292 (E_RNA) where: Base-Base interactions energy: -357.789 where: short stacking energy: -135.563 Base-Backbone interact. energy: -1.754 local terms energy: -129.243615 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -464.676101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.676101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.645387 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -122.754 Base-Backbone interact. energy: 1.458 local terms energy: -125.929101 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -563.995248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203106 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.169 local terms energy: -146.977402 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -43.677 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -585.389508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.702975 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.002 local terms energy: -153.821418 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -544.841568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.841568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.176971 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.717 local terms energy: -151.958377 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -531.251005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.824968 (E_RNA) where: Base-Base interactions energy: -392.533 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.800 local terms energy: -139.492360 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -43.310 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -529.175432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.175432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.066753 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -136.519 Base-Backbone interact. energy: 0.185 local terms energy: -148.118100 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -40.717 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: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -501.065194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.065194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540622 (E_RNA) where: Base-Base interactions energy: -370.633 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.086 local terms energy: -131.822081 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -510.655409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.655409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.398682 (E_RNA) where: Base-Base interactions energy: -369.068 where: short stacking energy: -127.843 Base-Backbone interact. energy: 1.143 local terms energy: -143.473544 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -38.338 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -490.912939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.912939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.581001 (E_RNA) where: Base-Base interactions energy: -369.565 where: short stacking energy: -134.158 Base-Backbone interact. energy: -0.299 local terms energy: -123.717090 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 2.668 (S_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: 198 Temperature: 1.300000 Total energy: -492.417237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.417237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254092 (E_RNA) where: Base-Base interactions energy: -365.198 where: short stacking energy: -131.856 Base-Backbone interact. energy: -1.236 local terms energy: -126.820460 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -33.614 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -487.258687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.258687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.731485 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -133.756 Base-Backbone interact. energy: -1.197 local terms energy: -119.218063 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -565.637105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715810 (E_RNA) where: Base-Base interactions energy: -425.039 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.310 local terms energy: -140.366669 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -43.934 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -581.643432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.643432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.749611 (E_RNA) where: Base-Base interactions energy: -427.976 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.013 local terms energy: -153.760389 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.132 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -546.776175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.776175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754096 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -151.867 Base-Backbone interact. energy: 4.608 local terms energy: -152.970950 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -43.127 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -533.865673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.865673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.376483 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -146.053 Base-Backbone interact. energy: 1.326 local terms energy: -136.384987 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -41.714 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -535.020457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.570795 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -135.271 Base-Backbone interact. energy: 6.147 local terms energy: -155.941334 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.642752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.642752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.760630 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -141.105 Base-Backbone interact. energy: 1.937 local terms energy: -132.225315 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -507.077317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.077317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.359473 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -141.123 Base-Backbone interact. energy: 0.885 local terms energy: -127.820118 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -501.703753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.703753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.531831 (E_RNA) where: Base-Base interactions energy: -363.066 where: short stacking energy: -127.557 Base-Backbone interact. energy: 0.724 local terms energy: -140.189667 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -37.264 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -468.546537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.546537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.921805 (E_RNA) where: Base-Base interactions energy: -351.400 where: short stacking energy: -123.466 Base-Backbone interact. energy: -1.886 local terms energy: -119.136538 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -466.871848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.871848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.747736 (E_RNA) where: Base-Base interactions energy: -354.251 where: short stacking energy: -126.016 Base-Backbone interact. energy: 1.601 local terms energy: -118.098341 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -594.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776698 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.003 local terms energy: -165.254181 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -551.951112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.191763 (E_RNA) where: Base-Base interactions energy: -404.603 where: short stacking energy: -154.347 Base-Backbone interact. energy: 1.725 local terms energy: -149.313753 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -554.026100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.026100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366642 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -146.109 Base-Backbone interact. energy: 1.108 local terms energy: -155.519378 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -44.987 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -539.418339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.418339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249692 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.495 local terms energy: -145.368432 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -528.011600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.011600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.424357 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -138.770 Base-Backbone interact. energy: 1.154 local terms energy: -154.076102 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -504.343864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.343864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916336 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.536 local terms energy: -120.484959 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.224 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: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -498.063012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.063012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.355042 (E_RNA) where: Base-Base interactions energy: -360.935 where: short stacking energy: -133.254 Base-Backbone interact. energy: 0.432 local terms energy: -138.851823 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -512.012337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666558 (E_RNA) where: Base-Base interactions energy: -375.740 where: short stacking energy: -135.278 Base-Backbone interact. energy: 3.615 local terms energy: -140.541328 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -37.063 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -470.518510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.518510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.636024 (E_RNA) where: Base-Base interactions energy: -351.437 where: short stacking energy: -132.294 Base-Backbone interact. energy: 0.115 local terms energy: -125.313773 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -474.455335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.455335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.609137 (E_RNA) where: Base-Base interactions energy: -363.448 where: short stacking energy: -127.906 Base-Backbone interact. energy: -1.523 local terms energy: -111.060953 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -595.371777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501693 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.002 local terms energy: -162.728662 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.806 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -555.771080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653797 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -151.211 Base-Backbone interact. energy: 3.357 local terms energy: -151.710034 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -42.238 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: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -548.764848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.764848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888562 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -151.849 Base-Backbone interact. energy: 0.713 local terms energy: -141.873104 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -41.594 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -538.637698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.051934 (E_RNA) where: Base-Base interactions energy: -388.987 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.628 local terms energy: -149.437675 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -41.627 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: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -539.972895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.972895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.134630 (E_RNA) where: Base-Base interactions energy: -392.936 where: short stacking energy: -150.233 Base-Backbone interact. energy: -0.960 local terms energy: -149.021101 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -505.340052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.408373 (E_RNA) where: Base-Base interactions energy: -373.570 where: short stacking energy: -138.029 Base-Backbone interact. energy: 0.461 local terms energy: -133.299529 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -38.613 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: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -506.205437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.205437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.025946 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -132.791 Base-Backbone interact. energy: 2.408 local terms energy: -152.238523 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -40.357 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: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -510.243135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.243135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.461604 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -141.976 Base-Backbone interact. energy: 4.002 local terms energy: -142.177570 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -469.189991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.189991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.856712 (E_RNA) where: Base-Base interactions energy: -338.463 where: short stacking energy: -127.809 Base-Backbone interact. energy: 0.304 local terms energy: -133.697653 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -479.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.710762 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -129.943 Base-Backbone interact. energy: -1.475 local terms energy: -126.815788 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -595.962480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194861 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.002 local terms energy: -169.742123 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -52.146 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -553.721209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.454087 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -150.105 Base-Backbone interact. energy: -0.333 local terms energy: -151.041432 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -42.598 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: 202 Temperature: 1.000000 Total energy: -552.121284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.864814 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.018 local terms energy: -155.368951 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -42.997 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: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -548.603449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.603449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062939 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.150 local terms energy: -150.538789 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -42.638 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -526.495829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.495829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.735331 (E_RNA) where: Base-Base interactions energy: -377.566 where: short stacking energy: -136.227 Base-Backbone interact. energy: 1.293 local terms energy: -150.461732 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -40.599 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -503.583550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.583550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.926144 (E_RNA) where: Base-Base interactions energy: -358.531 where: short stacking energy: -133.251 Base-Backbone interact. energy: 1.107 local terms energy: -149.502384 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -505.436798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.436798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.862302 (E_RNA) where: Base-Base interactions energy: -374.784 where: short stacking energy: -133.430 Base-Backbone interact. energy: 0.891 local terms energy: -131.969115 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -39.320 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: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -496.077995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.077995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.971145 (E_RNA) where: Base-Base interactions energy: -366.153 where: short stacking energy: -131.044 Base-Backbone interact. energy: 4.780 local terms energy: -135.597996 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -35.716 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: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -468.160029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.160029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.080323 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -121.569 Base-Backbone interact. energy: 0.653 local terms energy: -132.988138 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -456.516685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.516685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.355397 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.291 local terms energy: -134.082499 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -592.948057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.421991 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.006 local terms energy: -167.719330 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -570.349504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711637 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -159.072 Base-Backbone interact. energy: 0.002 local terms energy: -161.400243 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -43.189 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -542.079410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516150 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -141.044 Base-Backbone interact. energy: -0.266 local terms energy: -153.494630 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -539.538452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.538452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.377752 (E_RNA) where: Base-Base interactions energy: -399.719 where: short stacking energy: -148.856 Base-Backbone interact. energy: -1.140 local terms energy: -139.518308 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -39.227 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -527.106807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.475864 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.848 local terms energy: -142.581549 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -512.088776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.732668 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -141.928 Base-Backbone interact. energy: 2.331 local terms energy: -134.039402 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -504.469953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.966330 (E_RNA) where: Base-Base interactions energy: -377.024 where: short stacking energy: -134.643 Base-Backbone interact. energy: 1.475 local terms energy: -134.418012 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -480.222782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.222782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.661962 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -132.304 Base-Backbone interact. energy: 2.015 local terms energy: -118.789754 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -34.508 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -475.510525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.510525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.706501 (E_RNA) where: Base-Base interactions energy: -366.211 where: short stacking energy: -129.618 Base-Backbone interact. energy: 0.860 local terms energy: -113.474084 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -460.702478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.702478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.398274 (E_RNA) where: Base-Base interactions energy: -338.420 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.388 local terms energy: -126.589736 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 4.696 (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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -567.330512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.583916 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.064 local terms energy: -155.398355 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -595.558587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675857 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.001 local terms energy: -162.107082 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -542.435139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.435139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391263 (E_RNA) where: Base-Base interactions energy: -383.240 where: short stacking energy: -146.909 Base-Backbone interact. energy: -1.538 local terms energy: -158.613609 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -527.665309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.489415 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.462 local terms energy: -138.073531 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -39.136 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -525.382205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.126317 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -146.612 Base-Backbone interact. energy: 2.316 local terms energy: -151.048939 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -523.369411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.369411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.487584 (E_RNA) where: Base-Base interactions energy: -387.059 where: short stacking energy: -145.211 Base-Backbone interact. energy: 1.880 local terms energy: -138.697816 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -514.158942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.158942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.735885 (E_RNA) where: Base-Base interactions energy: -369.743 where: short stacking energy: -123.278 Base-Backbone interact. energy: -1.544 local terms energy: -143.448271 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -488.140499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.140499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.001836 (E_RNA) where: Base-Base interactions energy: -363.757 where: short stacking energy: -129.924 Base-Backbone interact. energy: 4.831 local terms energy: -132.075690 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 2.861 (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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -448.243598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.243598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.726393 (E_RNA) where: Base-Base interactions energy: -319.687 where: short stacking energy: -111.887 Base-Backbone interact. energy: -1.033 local terms energy: -132.005746 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -34.997 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: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -500.320125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.320125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488042 (E_RNA) where: Base-Base interactions energy: -368.028 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.794 local terms energy: -136.363708 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -565.728522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.728522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242632 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -159.682 Base-Backbone interact. energy: 0.777 local terms energy: -156.144364 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -582.780468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897440 (E_RNA) where: Base-Base interactions energy: -427.340 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.001 local terms energy: -155.557022 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -545.713955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.713955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.301207 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -150.828 Base-Backbone interact. energy: 0.637 local terms energy: -145.414248 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -41.610 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: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -531.644307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.644307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291383 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -141.322 Base-Backbone interact. energy: 0.938 local terms energy: -144.022015 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -518.397756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.397756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.024102 (E_RNA) where: Base-Base interactions energy: -390.083 where: short stacking energy: -146.476 Base-Backbone interact. energy: 0.548 local terms energy: -131.489504 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 2.626 (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: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -535.493828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.493828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.217031 (E_RNA) where: Base-Base interactions energy: -395.142 where: short stacking energy: -149.721 Base-Backbone interact. energy: 0.080 local terms energy: -141.155000 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -41.510 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -506.219712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.645635 (E_RNA) where: Base-Base interactions energy: -377.274 where: short stacking energy: -134.531 Base-Backbone interact. energy: 1.941 local terms energy: -131.312200 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.019 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: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -498.597218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602228 (E_RNA) where: Base-Base interactions energy: -371.815 where: short stacking energy: -137.772 Base-Backbone interact. energy: 0.330 local terms energy: -129.117348 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 2.005 (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: 205 Temperature: 1.300000 Total energy: -446.447908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.447908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.331702 (E_RNA) where: Base-Base interactions energy: -331.329 where: short stacking energy: -110.711 Base-Backbone interact. energy: 2.251 local terms energy: -118.253809 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -31.103 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: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -467.930973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.930973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.314019 (E_RNA) where: Base-Base interactions energy: -343.840 where: short stacking energy: -124.635 Base-Backbone interact. energy: 0.070 local terms energy: -128.136844 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -589.954254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.954254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.143980 (E_RNA) where: Base-Base interactions energy: -430.141 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.002 local terms energy: -160.000171 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -559.506812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.979754 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -155.667 Base-Backbone interact. energy: 0.629 local terms energy: -149.172366 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -550.905101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.178749 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.362 local terms energy: -156.182243 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -528.521053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.521053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258926 (E_RNA) where: Base-Base interactions energy: -382.367 where: short stacking energy: -146.941 Base-Backbone interact. energy: 0.587 local terms energy: -147.478350 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -533.373054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.373054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517779 (E_RNA) where: Base-Base interactions energy: -387.067 where: short stacking energy: -146.112 Base-Backbone interact. energy: 0.387 local terms energy: -147.837527 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -510.630308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.473847 (E_RNA) where: Base-Base interactions energy: -371.028 where: short stacking energy: -139.431 Base-Backbone interact. energy: 0.001 local terms energy: -140.447212 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.688 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: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -487.211252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.211252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.646798 (E_RNA) where: Base-Base interactions energy: -355.449 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.111 local terms energy: -134.086969 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -494.610118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.610118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.716803 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -134.793 Base-Backbone interact. energy: -0.994 local terms energy: -122.851082 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.446 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: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -462.286186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.286186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.131575 (E_RNA) where: Base-Base interactions energy: -350.923 where: short stacking energy: -128.639 Base-Backbone interact. energy: 0.924 local terms energy: -118.897740 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -427.020316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.020316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.388088 (E_RNA) where: Base-Base interactions energy: -314.798 where: short stacking energy: -111.215 Base-Backbone interact. energy: -0.387 local terms energy: -123.203636 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 11.368 (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: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -595.611746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.923016 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -167.591 Base-Backbone interact. energy: -0.001 local terms energy: -160.487499 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -553.460222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792856 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -149.985 Base-Backbone interact. energy: 0.043 local terms energy: -148.021883 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -41.117 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -551.336953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.336953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514357 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.737 local terms energy: -149.432609 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -545.964705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.964705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.503278 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -151.196 Base-Backbone interact. energy: 0.274 local terms energy: -143.099999 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -42.610 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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -536.550611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.550611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.981829 (E_RNA) where: Base-Base interactions energy: -393.301 where: short stacking energy: -142.450 Base-Backbone interact. energy: -0.930 local terms energy: -142.751253 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -39.834 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: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -508.895571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.895571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.881734 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.536 local terms energy: -131.179118 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -520.427558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.427558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.244877 (E_RNA) where: Base-Base interactions energy: -384.145 where: short stacking energy: -146.373 Base-Backbone interact. energy: 1.416 local terms energy: -138.516129 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -41.516 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -509.409188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.409188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.460894 (E_RNA) where: Base-Base interactions energy: -373.831 where: short stacking energy: -134.694 Base-Backbone interact. energy: 8.492 local terms energy: -145.121869 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -471.451278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.451278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.847013 (E_RNA) where: Base-Base interactions energy: -354.023 where: short stacking energy: -133.486 Base-Backbone interact. energy: 6.774 local terms energy: -136.163844 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -421.137590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.137590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.705654 (E_RNA) where: Base-Base interactions energy: -312.857 where: short stacking energy: -114.801 Base-Backbone interact. energy: 2.694 local terms energy: -118.542193 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -588.581758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.581758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709501 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.216 local terms energy: -150.957054 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -49.058 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -561.889588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.161651 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -141.540 Base-Backbone interact. energy: 0.291 local terms energy: -157.821612 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -43.339 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: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -557.431875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.688168 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.375 local terms energy: -156.067388 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -43.710 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -514.242550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.242550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220665 (E_RNA) where: Base-Base interactions energy: -378.278 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.188 local terms energy: -136.754458 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -39.730 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: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -542.629334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.629334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.202951 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -153.026 Base-Backbone interact. energy: 3.484 local terms energy: -140.499609 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -41.232 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -518.641668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.641668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.037590 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -145.027 Base-Backbone interact. energy: 0.789 local terms energy: -140.764803 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -516.154199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.154199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491978 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.238 local terms energy: -130.195035 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -41.691 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -511.884428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.884428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379218 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -139.959 Base-Backbone interact. energy: 2.881 local terms energy: -141.055912 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -481.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.368094 (E_RNA) where: Base-Base interactions energy: -362.184 where: short stacking energy: -129.491 Base-Backbone interact. energy: 0.998 local terms energy: -124.755979 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -437.637215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.637215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.680134 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -116.856 Base-Backbone interact. energy: 0.129 local terms energy: -123.788932 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -596.064793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502893 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.012 local terms energy: -164.256501 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -554.753977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.753977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.346616 (E_RNA) where: Base-Base interactions energy: -408.133 where: short stacking energy: -155.084 Base-Backbone interact. energy: 1.673 local terms energy: -148.886026 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -552.325764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.831255 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -152.393 Base-Backbone interact. energy: 3.332 local terms energy: -143.671361 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -531.908320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.908320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530857 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -147.012 Base-Backbone interact. energy: 0.494 local terms energy: -130.865598 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -514.547874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.547874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.980908 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -145.088 Base-Backbone interact. energy: 0.629 local terms energy: -132.657665 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -528.055823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.055823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.197592 (E_RNA) where: Base-Base interactions energy: -392.780 where: short stacking energy: -138.601 Base-Backbone interact. energy: -0.069 local terms energy: -136.349237 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -501.704875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.704875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.494754 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -135.341 Base-Backbone interact. energy: 0.057 local terms energy: -136.237310 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.820 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -507.103708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.103708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.196351 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.185 local terms energy: -125.265136 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -39.186 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -482.645928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.645928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.346564 (E_RNA) where: Base-Base interactions energy: -357.439 where: short stacking energy: -125.002 Base-Backbone interact. energy: 0.893 local terms energy: -126.799733 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -37.045 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: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -420.210137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.210137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.978383 (E_RNA) where: Base-Base interactions energy: -317.729 where: short stacking energy: -116.253 Base-Backbone interact. energy: -0.373 local terms energy: -111.876575 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 9.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -596.984342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345545 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.041 local terms energy: -167.354154 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -558.111499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.562600 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -151.251 Base-Backbone interact. energy: 0.478 local terms energy: -153.156355 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -41.140 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -554.824778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400623 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.069 local terms energy: -153.041434 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -43.578 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -541.989120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.306378 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -148.410 Base-Backbone interact. energy: 2.534 local terms energy: -148.887107 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -40.848 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: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -517.322297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.800341 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -140.987 Base-Backbone interact. energy: 4.381 local terms energy: -141.172087 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -38.890 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -503.426316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.426316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889017 (E_RNA) where: Base-Base interactions energy: -366.594 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.465 local terms energy: -137.829804 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -518.839406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.839406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.333139 (E_RNA) where: Base-Base interactions energy: -381.645 where: short stacking energy: -136.058 Base-Backbone interact. energy: 0.221 local terms energy: -137.908769 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.031 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -501.648217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.648217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.078422 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -128.864 Base-Backbone interact. energy: 1.023 local terms energy: -131.880326 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -492.759858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.759858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509394 (E_RNA) where: Base-Base interactions energy: -362.115 where: short stacking energy: -132.345 Base-Backbone interact. energy: -0.618 local terms energy: -133.313611 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -413.239786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.239786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.783488 (E_RNA) where: Base-Base interactions energy: -317.732 where: short stacking energy: -114.323 Base-Backbone interact. energy: 0.022 local terms energy: -100.072951 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -591.966773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064923 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.005 local terms energy: -161.128698 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.387 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: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -561.667459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078060 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -150.324 Base-Backbone interact. energy: -1.090 local terms energy: -153.577535 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -557.416976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.971557 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -150.582 Base-Backbone interact. energy: 0.102 local terms energy: -157.589821 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -530.765047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.985087 (E_RNA) where: Base-Base interactions energy: -393.819 where: short stacking energy: -146.617 Base-Backbone interact. energy: -0.882 local terms energy: -140.284768 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -528.754808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.754808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986400 (E_RNA) where: Base-Base interactions energy: -382.887 where: short stacking energy: -141.214 Base-Backbone interact. energy: -1.396 local terms energy: -147.702811 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -516.850990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.850990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.600763 (E_RNA) where: Base-Base interactions energy: -370.175 where: short stacking energy: -132.401 Base-Backbone interact. energy: 1.240 local terms energy: -149.665915 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -42.446 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -495.192769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.192769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.177504 (E_RNA) where: Base-Base interactions energy: -367.503 where: short stacking energy: -131.865 Base-Backbone interact. energy: 0.744 local terms energy: -132.418167 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.328 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: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -488.648792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.648792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562200 (E_RNA) where: Base-Base interactions energy: -371.367 where: short stacking energy: -129.654 Base-Backbone interact. energy: 0.260 local terms energy: -118.455641 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -484.939829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.939829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.261551 (E_RNA) where: Base-Base interactions energy: -363.661 where: short stacking energy: -134.069 Base-Backbone interact. energy: -1.001 local terms energy: -122.600006 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -37.568 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -413.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.568075 (E_RNA) where: Base-Base interactions energy: -318.368 where: short stacking energy: -115.735 Base-Backbone interact. energy: 2.309 local terms energy: -100.509626 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -597.873772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.873772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.155809 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -165.210 Base-Backbone interact. energy: -0.303 local terms energy: -168.871044 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -553.716813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.716813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086118 (E_RNA) where: Base-Base interactions energy: -408.551 where: short stacking energy: -150.940 Base-Backbone interact. energy: -1.050 local terms energy: -144.484443 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -42.927 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -555.403684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.666436 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -151.679 Base-Backbone interact. energy: -0.110 local terms energy: -151.887699 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -519.696361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.257509 (E_RNA) where: Base-Base interactions energy: -382.992 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.837 local terms energy: -136.428496 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -40.416 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: 212 Temperature: 1.100000 Total energy: -513.677428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.677428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.698011 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -135.909 Base-Backbone interact. energy: 1.614 local terms energy: -145.997940 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -38.790 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -531.793049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.793049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.368094 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -153.026 Base-Backbone interact. energy: 1.407 local terms energy: -133.550843 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -508.086052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547044 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -141.107 Base-Backbone interact. energy: -1.487 local terms energy: -118.447824 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -493.818828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.818828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.772491 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -133.879 Base-Backbone interact. energy: 0.634 local terms energy: -127.001570 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -405.423301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.423301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.433319 (E_RNA) where: Base-Base interactions energy: -313.426 where: short stacking energy: -105.360 Base-Backbone interact. energy: 0.065 local terms energy: -98.912549 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -473.970867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.970867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.695482 (E_RNA) where: Base-Base interactions energy: -347.221 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.462 local terms energy: -128.622874 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -596.333418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.333418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.793986 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.041 local terms energy: -170.275772 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -556.826891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760699 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -152.997 Base-Backbone interact. energy: 3.369 local terms energy: -156.844524 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -41.131 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: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -548.773021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.773021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201161 (E_RNA) where: Base-Base interactions energy: -402.484 where: short stacking energy: -149.356 Base-Backbone interact. energy: 1.240 local terms energy: -147.956704 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -525.065731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.065731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.023964 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -135.312 Base-Backbone interact. energy: 0.787 local terms energy: -147.538200 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -38.284 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -517.093497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.093497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.547579 (E_RNA) where: Base-Base interactions energy: -372.124 where: short stacking energy: -138.362 Base-Backbone interact. energy: 0.500 local terms energy: -147.923191 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -40.076 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -534.220848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.220848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603359 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -137.377 Base-Backbone interact. energy: -0.836 local terms energy: -147.693000 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -509.341591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.341591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.833217 (E_RNA) where: Base-Base interactions energy: -382.791 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.816 local terms energy: -126.225919 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -40.898 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -483.214005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.214005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.547001 (E_RNA) where: Base-Base interactions energy: -354.456 where: short stacking energy: -121.222 Base-Backbone interact. energy: -0.276 local terms energy: -133.815218 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -437.788443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.788443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.095689 (E_RNA) where: Base-Base interactions energy: -319.440 where: short stacking energy: -112.892 Base-Backbone interact. energy: -0.020 local terms energy: -129.066999 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -467.140689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.140689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.504110 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -125.905 Base-Backbone interact. energy: -0.410 local terms energy: -118.237683 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -38.330 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: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -553.794436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.794436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.905476 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.171 local terms energy: -155.464032 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -40.519 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -581.523552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.964034 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.335 local terms energy: -158.765328 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -558.728526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.158239 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -149.674 Base-Backbone interact. energy: -1.225 local terms energy: -148.919874 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -523.322109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.322109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.163554 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -131.810 Base-Backbone interact. energy: -1.006 local terms energy: -149.609840 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -36.863 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: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -525.149615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.149615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761715 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -143.000 Base-Backbone interact. energy: 1.257 local terms energy: -136.669965 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -504.197282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.197282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300533 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.836 local terms energy: -127.260931 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -39.194 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -532.044382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.044382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.520552 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -148.013 Base-Backbone interact. energy: -1.272 local terms energy: -130.113942 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -41.358 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: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -480.410271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.410271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.069445 (E_RNA) where: Base-Base interactions energy: -354.527 where: short stacking energy: -135.790 Base-Backbone interact. energy: 1.932 local terms energy: -130.474295 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -38.539 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: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -483.315913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.315913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.014285 (E_RNA) where: Base-Base interactions energy: -364.844 where: short stacking energy: -132.386 Base-Backbone interact. energy: 0.335 local terms energy: -119.505186 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -406.031547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.031547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.373334 (E_RNA) where: Base-Base interactions energy: -304.720 where: short stacking energy: -111.323 Base-Backbone interact. energy: 3.452 local terms energy: -121.508032 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 14.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -564.998754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.998754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352057 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.093 local terms energy: -149.937050 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -592.651950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802937 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.240 local terms energy: -155.835626 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -550.042438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.042438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.342630 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -153.453 Base-Backbone interact. energy: -1.589 local terms energy: -138.305502 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -532.341554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.341554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.694328 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.035 local terms energy: -146.927032 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -512.706421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.706421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.219260 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -131.748 Base-Backbone interact. energy: -0.293 local terms energy: -141.032344 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -519.112898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.526570 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -147.549 Base-Backbone interact. energy: -0.346 local terms energy: -141.225999 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -42.076 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -503.464619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.464619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.574171 (E_RNA) where: Base-Base interactions energy: -364.098 where: short stacking energy: -132.885 Base-Backbone interact. energy: -0.143 local terms energy: -142.333902 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.383 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -488.417118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.417118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846703 (E_RNA) where: Base-Base interactions energy: -361.273 where: short stacking energy: -127.643 Base-Backbone interact. energy: 2.603 local terms energy: -131.176440 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -482.540806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.540806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.826157 (E_RNA) where: Base-Base interactions energy: -368.676 where: short stacking energy: -135.670 Base-Backbone interact. energy: -1.148 local terms energy: -113.002022 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -35.488 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -461.096837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.096837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.937457 (E_RNA) where: Base-Base interactions energy: -339.800 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.103 local terms energy: -123.515174 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -599.554097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765522 (E_RNA) where: Base-Base interactions energy: -434.563 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.000 local terms energy: -165.202263 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -556.874141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.154793 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -151.483 Base-Backbone interact. energy: -0.239 local terms energy: -156.446984 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -40.794 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -539.302449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131878 (E_RNA) where: Base-Base interactions energy: -399.176 where: short stacking energy: -148.362 Base-Backbone interact. energy: 3.875 local terms energy: -144.830112 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -557.724656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.724656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.781666 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -145.706 Base-Backbone interact. energy: 3.263 local terms energy: -150.610881 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -533.805404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.805404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246761 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -151.099 Base-Backbone interact. energy: 0.362 local terms energy: -136.246280 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -42.003 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -512.460845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.460845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.743550 (E_RNA) where: Base-Base interactions energy: -373.448 where: short stacking energy: -132.856 Base-Backbone interact. energy: 0.945 local terms energy: -143.241038 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -38.499 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: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -517.565666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.565666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141586 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -140.235 Base-Backbone interact. energy: 0.513 local terms energy: -129.566150 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -488.634104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.831785 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -135.632 Base-Backbone interact. energy: -1.279 local terms energy: -117.376173 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -470.914377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.914377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157343 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -127.740 Base-Backbone interact. energy: -0.264 local terms energy: -120.721790 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -36.961 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -460.827443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.827443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.849706 (E_RNA) where: Base-Base interactions energy: -345.860 where: short stacking energy: -129.417 Base-Backbone interact. energy: 0.237 local terms energy: -117.226683 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -599.301058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.301058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338625 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.003 local terms energy: -168.840267 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -51.634 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: 217 Temperature: 0.950000 Total energy: -564.714445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981177 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -153.578 Base-Backbone interact. energy: 1.367 local terms energy: -156.018598 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -532.767469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.767469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287998 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.223 local terms energy: -134.754571 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -37.299 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -536.987751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.987751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.709824 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -148.509 Base-Backbone interact. energy: -1.431 local terms energy: -133.855017 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -540.319804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.319804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968969 (E_RNA) where: Base-Base interactions energy: -392.620 where: short stacking energy: -147.875 Base-Backbone interact. energy: 1.055 local terms energy: -149.403255 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -37.870 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: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -535.129353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.129353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046591 (E_RNA) where: Base-Base interactions energy: -392.246 where: short stacking energy: -149.197 Base-Backbone interact. energy: 1.326 local terms energy: -145.126990 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -501.155426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.155426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379931 (E_RNA) where: Base-Base interactions energy: -361.929 where: short stacking energy: -131.237 Base-Backbone interact. energy: 1.513 local terms energy: -140.964600 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -39.074 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: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -471.220493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.220493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.071395 (E_RNA) where: Base-Base interactions energy: -348.486 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.014 local terms energy: -125.133146 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -475.927983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.927983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.379149 (E_RNA) where: Base-Base interactions energy: -344.401 where: short stacking energy: -120.156 Base-Backbone interact. energy: 0.544 local terms energy: -138.521827 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 6.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -468.157955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.157955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.689067 (E_RNA) where: Base-Base interactions energy: -355.129 where: short stacking energy: -123.991 Base-Backbone interact. energy: -0.369 local terms energy: -114.190291 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -598.546361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563784 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.000 local terms energy: -158.745989 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -545.063627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.105303 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.109 local terms energy: -139.865436 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -42.498 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -549.144907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964955 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -148.757 Base-Backbone interact. energy: 1.080 local terms energy: -148.669726 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -534.192700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.192700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.963300 (E_RNA) where: Base-Base interactions energy: -393.697 where: short stacking energy: -137.574 Base-Backbone interact. energy: 1.845 local terms energy: -143.111129 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -39.869 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: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -544.597882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.229663 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -150.595 Base-Backbone interact. energy: 1.370 local terms energy: -140.517396 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -38.310 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -522.345116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862739 (E_RNA) where: Base-Base interactions energy: -389.370 where: short stacking energy: -140.228 Base-Backbone interact. energy: 1.765 local terms energy: -135.257160 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -39.377 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -483.408440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.408440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.706656 (E_RNA) where: Base-Base interactions energy: -345.733 where: short stacking energy: -115.404 Base-Backbone interact. energy: -0.011 local terms energy: -139.215160 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -489.836734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.468806 (E_RNA) where: Base-Base interactions energy: -351.414 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.937 local terms energy: -139.117195 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -517.383462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.383462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301633 (E_RNA) where: Base-Base interactions energy: -380.571 where: short stacking energy: -143.552 Base-Backbone interact. energy: 0.809 local terms energy: -138.539641 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -477.614301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.613156 (E_RNA) where: Base-Base interactions energy: -346.169 where: short stacking energy: -131.340 Base-Backbone interact. energy: 0.077 local terms energy: -132.520400 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -597.525009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.525009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.004351 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.002 local terms energy: -163.987954 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -556.353411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942697 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -148.009 Base-Backbone interact. energy: 0.051 local terms energy: -151.065546 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -41.526 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -542.410262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.410262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.740289 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -140.356 Base-Backbone interact. energy: 1.069 local terms energy: -148.027646 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -42.527 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -551.852475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.852475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.967469 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -149.148 Base-Backbone interact. energy: 0.196 local terms energy: -153.100966 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -42.346 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -533.494599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.278408 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.076 local terms energy: -140.507489 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -38.647 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: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -536.082044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781329 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -142.156 Base-Backbone interact. energy: 2.930 local terms energy: -140.904368 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -488.184224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.184224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.797489 (E_RNA) where: Base-Base interactions energy: -360.171 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.217 local terms energy: -130.973767 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -504.509595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.509595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.468331 (E_RNA) where: Base-Base interactions energy: -373.191 where: short stacking energy: -140.589 Base-Backbone interact. energy: 0.005 local terms energy: -132.281520 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -38.065 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -469.236961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.236961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.682881 (E_RNA) where: Base-Base interactions energy: -346.260 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.605 local terms energy: -129.818734 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 7.446 (S_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: 219 Temperature: 1.350000 Total energy: -458.988842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.988842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.201540 (E_RNA) where: Base-Base interactions energy: -345.587 where: short stacking energy: -123.146 Base-Backbone interact. energy: -0.070 local terms energy: -114.544696 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -32.841 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -595.826557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.111816 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.084 local terms energy: -171.339653 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -543.968873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.968873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.417236 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -149.593 Base-Backbone interact. energy: 0.143 local terms energy: -142.927961 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -43.199 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -547.217280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.349677 (E_RNA) where: Base-Base interactions energy: -409.090 where: short stacking energy: -146.916 Base-Backbone interact. energy: 1.197 local terms energy: -139.456759 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -532.328767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.328767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474674 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -148.095 Base-Backbone interact. energy: 2.385 local terms energy: -135.644668 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -38.614 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: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -530.350229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.350229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040849 (E_RNA) where: Base-Base interactions energy: -389.788 where: short stacking energy: -148.680 Base-Backbone interact. energy: 0.918 local terms energy: -142.170433 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -40.469 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: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -508.270637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.270637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.539258 (E_RNA) where: Base-Base interactions energy: -384.652 where: short stacking energy: -133.629 Base-Backbone interact. energy: -0.343 local terms energy: -123.543749 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.634 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: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -496.831859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.831859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.151069 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -134.351 Base-Backbone interact. energy: -0.063 local terms energy: -133.910036 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -497.024014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.024014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.165563 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.123 local terms energy: -123.300999 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -40.502 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -487.991180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.991180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.975486 (E_RNA) where: Base-Base interactions energy: -374.496 where: short stacking energy: -129.827 Base-Backbone interact. energy: 1.421 local terms energy: -115.900603 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -37.371 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: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -484.079244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.079244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.804536 (E_RNA) where: Base-Base interactions energy: -355.319 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.369 local terms energy: -129.116962 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -36.914 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -593.138784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.138784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.402063 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.813124 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -51.546 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -549.859872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.859872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.174308 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.360 local terms energy: -146.278610 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -545.810293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.810293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.183370 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -149.562 Base-Backbone interact. energy: 2.032 local terms energy: -145.034775 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -539.085553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.085553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.555491 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -147.685 Base-Backbone interact. energy: -1.480 local terms energy: -141.013405 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -531.623208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.259978 (E_RNA) where: Base-Base interactions energy: -386.517 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.476 local terms energy: -145.266858 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -515.542404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892972 (E_RNA) where: Base-Base interactions energy: -381.259 where: short stacking energy: -144.008 Base-Backbone interact. energy: 2.081 local terms energy: -136.714624 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -507.135445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.135445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.468542 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -136.781 Base-Backbone interact. energy: -0.586 local terms energy: -132.761735 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -487.095211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.095211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683245 (E_RNA) where: Base-Base interactions energy: -350.781 where: short stacking energy: -116.528 Base-Backbone interact. energy: -1.952 local terms energy: -136.949811 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -464.912059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.912059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910907 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -121.096 Base-Backbone interact. energy: -0.184 local terms energy: -132.992833 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 6.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -481.494644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.494644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.486558 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -122.819 Base-Backbone interact. energy: 0.957 local terms energy: -121.936715 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -34.022 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: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -587.992395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.282834 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.503 local terms energy: -166.699880 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -548.387723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843854 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -153.938 Base-Backbone interact. energy: 1.213 local terms energy: -148.825517 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -544.746736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.072199 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -150.530 Base-Backbone interact. energy: 1.925 local terms energy: -147.313024 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -538.438290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810304 (E_RNA) where: Base-Base interactions energy: -395.267 where: short stacking energy: -141.466 Base-Backbone interact. energy: 0.829 local terms energy: -144.372413 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -542.256923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.256923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656074 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.847 local terms energy: -142.770677 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -507.817408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542248 (E_RNA) where: Base-Base interactions energy: -371.600 where: short stacking energy: -136.620 Base-Backbone interact. energy: 0.019 local terms energy: -136.961022 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -487.540869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.540869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.295801 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -133.138 Base-Backbone interact. energy: 0.746 local terms energy: -114.823525 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -508.651695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.651695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.988139 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -141.667 Base-Backbone interact. energy: -0.566 local terms energy: -133.236540 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -40.502 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -472.439614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.439614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.064311 (E_RNA) where: Base-Base interactions energy: -352.001 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.189 local terms energy: -125.874507 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -34.767 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: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -477.580888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.580888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.611247 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.361 local terms energy: -114.219288 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.602 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: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -602.107056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.107056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.331075 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.000 local terms energy: -163.378992 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -53.163 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -555.675082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.675082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023135 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -154.941 Base-Backbone interact. energy: 2.811 local terms energy: -143.620045 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -535.487336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.487336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.160940 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.214 local terms energy: -135.007049 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -43.905 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: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -532.502914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108165 (E_RNA) where: Base-Base interactions energy: -388.660 where: short stacking energy: -144.215 Base-Backbone interact. energy: 1.541 local terms energy: -145.989433 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -39.983 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -522.392214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.392214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.827544 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -144.460 Base-Backbone interact. energy: 1.036 local terms energy: -131.347423 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -503.491486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.491486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.237572 (E_RNA) where: Base-Base interactions energy: -365.738 where: short stacking energy: -132.164 Base-Backbone interact. energy: 0.223 local terms energy: -139.722631 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.302 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -514.906370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.906370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295007 (E_RNA) where: Base-Base interactions energy: -386.210 where: short stacking energy: -137.410 Base-Backbone interact. energy: 1.555 local terms energy: -130.640170 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -506.341188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.341188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.946768 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.316 local terms energy: -130.879118 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -38.369 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: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -468.410540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.410540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.031738 (E_RNA) where: Base-Base interactions energy: -353.498 where: short stacking energy: -132.212 Base-Backbone interact. energy: -0.716 local terms energy: -125.859986 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 7.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -458.556333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.556333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.669043 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -127.638 Base-Backbone interact. energy: 2.009 local terms energy: -118.533863 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -597.935848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.993065 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.286 local terms energy: -160.301288 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -560.284230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728642 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -153.784 Base-Backbone interact. energy: 1.989 local terms energy: -153.446893 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -547.192623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.448305 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -151.868 Base-Backbone interact. energy: 0.411 local terms energy: -152.619343 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -43.129 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -534.669374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.669374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.407258 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.481 local terms energy: -145.181317 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -524.940297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.755569 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -139.533 Base-Backbone interact. energy: -0.729 local terms energy: -138.076276 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -514.356840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.356840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.903289 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -135.348 Base-Backbone interact. energy: 0.071 local terms energy: -132.616696 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -40.749 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -491.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.227542 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -133.541 Base-Backbone interact. energy: -0.535 local terms energy: -122.584035 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -37.927 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -522.426769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.426769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.862846 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -142.734 Base-Backbone interact. energy: 1.004 local terms energy: -136.601338 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -474.073131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.073131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284098 (E_RNA) where: Base-Base interactions energy: -344.082 where: short stacking energy: -108.933 Base-Backbone interact. energy: -1.460 local terms energy: -130.741351 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -465.817126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.817126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.904620 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -131.910 Base-Backbone interact. energy: -0.061 local terms energy: -123.638771 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -597.779907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112183 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -161.594 Base-Backbone interact. energy: -0.003 local terms energy: -170.115695 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -52.213 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: 225 Temperature: 0.950000 Total energy: -548.549939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.549939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.835152 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -151.263 Base-Backbone interact. energy: 0.155 local terms energy: -150.204757 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -43.744 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -552.317771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.317771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.698209 (E_RNA) where: Base-Base interactions energy: -396.354 where: short stacking energy: -145.473 Base-Backbone interact. energy: -1.145 local terms energy: -155.199337 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -541.058025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.058025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492866 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.797 local terms energy: -150.970827 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -530.465949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.465949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.089266 (E_RNA) where: Base-Base interactions energy: -391.378 where: short stacking energy: -143.117 Base-Backbone interact. energy: -1.780 local terms energy: -138.931976 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -39.608 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -525.363020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.363020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.008435 (E_RNA) where: Base-Base interactions energy: -385.352 where: short stacking energy: -140.659 Base-Backbone interact. energy: -1.041 local terms energy: -139.615654 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -39.396 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: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -501.992961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.992961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.037282 (E_RNA) where: Base-Base interactions energy: -352.679 where: short stacking energy: -126.965 Base-Backbone interact. energy: -1.562 local terms energy: -150.796703 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 3.044 (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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -512.157845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.883890 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -143.702 Base-Backbone interact. energy: 1.236 local terms energy: -123.603087 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -37.190 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: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -467.521646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.521646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.955681 (E_RNA) where: Base-Base interactions energy: -340.964 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.023 local terms energy: -129.968396 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -477.438119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.438119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.496290 (E_RNA) where: Base-Base interactions energy: -350.485 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.011 local terms energy: -128.834343 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -597.371174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606700 (E_RNA) where: Base-Base interactions energy: -428.960 where: short stacking energy: -167.059 Base-Backbone interact. energy: -1.044 local terms energy: -167.602250 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -50.525 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: 226 Temperature: 0.950000 Total energy: -551.462378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.462378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642899 (E_RNA) where: Base-Base interactions energy: -400.670 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.213 local terms energy: -150.760162 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -540.736246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216263 (E_RNA) where: Base-Base interactions energy: -404.021 where: short stacking energy: -145.552 Base-Backbone interact. energy: 0.320 local terms energy: -137.514794 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -535.498620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.498620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.226434 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -148.238 Base-Backbone interact. energy: 0.100 local terms energy: -139.040605 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -43.630 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -543.143858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.143858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.695102 (E_RNA) where: Base-Base interactions energy: -401.849 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.800 local terms energy: -141.046086 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -39.953 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -501.246758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.246758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.201222 (E_RNA) where: Base-Base interactions energy: -364.967 where: short stacking energy: -132.394 Base-Backbone interact. energy: 0.314 local terms energy: -140.467345 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -514.185926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429738 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -141.818 Base-Backbone interact. energy: 1.794 local terms energy: -134.370359 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -500.581062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.581062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.631705 (E_RNA) where: Base-Base interactions energy: -378.212 where: short stacking energy: -140.737 Base-Backbone interact. energy: 0.733 local terms energy: -125.153318 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -473.341640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.434994 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.338 local terms energy: -119.839181 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -444.864740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.864740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.378425 (E_RNA) where: Base-Base interactions energy: -336.915 where: short stacking energy: -127.579 Base-Backbone interact. energy: 0.625 local terms energy: -116.087798 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 7.514 (S_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: 227 Temperature: 0.900000 Total energy: -590.721299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.721299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092399 (E_RNA) where: Base-Base interactions energy: -431.784 where: short stacking energy: -168.566 Base-Backbone interact. energy: -0.001 local terms energy: -159.307099 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -51.468 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: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -550.770212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.770212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.169390 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.018 local terms energy: -148.736998 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -543.257604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.257604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881061 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.555 local terms energy: -143.409912 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -541.080719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.080719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713804 (E_RNA) where: Base-Base interactions energy: -407.728 where: short stacking energy: -152.408 Base-Backbone interact. energy: 2.744 local terms energy: -136.728877 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -39.595 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: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -536.502389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.502389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085660 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -151.586 Base-Backbone interact. energy: 3.846 local terms energy: -137.887053 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.843 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: 227 Temperature: 1.150000 Total energy: -532.945774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.945774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535913 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -140.201 Base-Backbone interact. energy: 3.064 local terms energy: -147.304156 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -510.459990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.459990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.030489 (E_RNA) where: Base-Base interactions energy: -378.895 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.453 local terms energy: -132.136800 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -484.741029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.741029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.215973 (E_RNA) where: Base-Base interactions energy: -347.977 where: short stacking energy: -132.116 Base-Backbone interact. energy: -0.003 local terms energy: -140.236883 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -478.192954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.192954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.390951 (E_RNA) where: Base-Base interactions energy: -354.986 where: short stacking energy: -128.083 Base-Backbone interact. energy: -0.697 local terms energy: -127.708000 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -456.807181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.807181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.679709 (E_RNA) where: Base-Base interactions energy: -348.953 where: short stacking energy: -128.506 Base-Backbone interact. energy: 1.924 local terms energy: -114.650654 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 4.873 (S_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: 228 Temperature: 0.900000 Total energy: -594.221994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.221994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565821 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.487 local terms energy: -170.560878 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.868 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: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -553.354210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.354210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.624957 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.002 local terms energy: -158.628281 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -44.113 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -553.119753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.119753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.364574 (E_RNA) where: Base-Base interactions energy: -404.044 where: short stacking energy: -147.859 Base-Backbone interact. energy: -1.003 local terms energy: -148.317794 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -542.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.556333 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -140.740 Base-Backbone interact. energy: 0.816 local terms energy: -152.280484 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -43.117 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: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -541.155766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.155766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.344863 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -151.235 Base-Backbone interact. energy: 4.971 local terms energy: -137.491946 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -41.904 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: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -523.727265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.727265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.060217 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -139.572 Base-Backbone interact. energy: 1.685 local terms energy: -140.003269 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -500.988214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.988214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167764 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.017 local terms energy: -127.497743 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -39.715 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -496.016402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.016402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042483 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.363 local terms energy: -116.055299 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 5.026 (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: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -488.003783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.003783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.474704 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -129.163 Base-Backbone interact. energy: 2.154 local terms energy: -126.336568 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -451.842710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.842710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.288840 (E_RNA) where: Base-Base interactions energy: -343.517 where: short stacking energy: -123.390 Base-Backbone interact. energy: -0.175 local terms energy: -109.597103 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -601.830841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149059 (E_RNA) where: Base-Base interactions energy: -434.379 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.002 local terms energy: -167.768519 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -50.695 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -558.336739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.955580 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.613 local terms energy: -148.620179 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -42.025 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: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -546.792184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.792184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899170 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -144.758 Base-Backbone interact. energy: 0.240 local terms energy: -148.145265 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -42.733 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -547.999111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.999111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.325284 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.308 local terms energy: -142.968394 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -539.168305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.168305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.967613 (E_RNA) where: Base-Base interactions energy: -398.361 where: short stacking energy: -145.662 Base-Backbone interact. energy: 3.066 local terms energy: -144.672234 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -37.872 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: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -521.329913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.329913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.761726 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -138.355 Base-Backbone interact. energy: 1.498 local terms energy: -136.150323 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -498.323688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.797024 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.021 local terms energy: -139.786625 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -486.850431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.850431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.179429 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.056 local terms energy: -120.287773 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -488.520909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.520909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.974163 (E_RNA) where: Base-Base interactions energy: -368.258 where: short stacking energy: -134.455 Base-Backbone interact. energy: 1.884 local terms energy: -125.600848 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -40.908 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: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -469.485726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.485726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024136 (E_RNA) where: Base-Base interactions energy: -348.646 where: short stacking energy: -129.428 Base-Backbone interact. energy: -1.377 local terms energy: -125.001056 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -592.865040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.917110 (E_RNA) where: Base-Base interactions energy: -427.369 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.002 local terms energy: -165.546286 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -48.776 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: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -558.249407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777098 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.580 local terms energy: -142.430454 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -41.624 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: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -560.270197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.898812 (E_RNA) where: Base-Base interactions energy: -402.584 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.093 local terms energy: -158.221862 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -41.747 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -535.665964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086646 (E_RNA) where: Base-Base interactions energy: -395.819 where: short stacking energy: -150.843 Base-Backbone interact. energy: 0.675 local terms energy: -140.942063 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -42.093 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -544.117816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.117816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.533314 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -143.528 Base-Backbone interact. energy: 0.468 local terms energy: -145.398613 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -519.744996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.744996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023608 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -142.129 Base-Backbone interact. energy: 0.302 local terms energy: -132.313434 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -488.874059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.874059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.077820 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -131.656 Base-Backbone interact. energy: -2.541 local terms energy: -126.238233 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -480.127475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.127475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.675303 (E_RNA) where: Base-Base interactions energy: -355.457 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.032 local terms energy: -127.544848 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -484.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.403850 (E_RNA) where: Base-Base interactions energy: -366.315 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.362 local terms energy: -121.727003 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -463.359792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.359792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.338683 (E_RNA) where: Base-Base interactions energy: -335.964 where: short stacking energy: -121.751 Base-Backbone interact. energy: 2.195 local terms energy: -134.569734 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -593.863605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.935366 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -155.487331 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -556.469071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146187 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -151.403 Base-Backbone interact. energy: 3.332 local terms energy: -154.633524 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -550.747213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.747213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.848849 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -146.234 Base-Backbone interact. energy: 3.022 local terms energy: -144.994472 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.323 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -534.314642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.314642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.115798 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -146.645 Base-Backbone interact. energy: 0.741 local terms energy: -146.089002 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -39.404 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: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -529.790998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449193 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.198 local terms energy: -144.406046 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -518.223734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.300436 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -137.766 Base-Backbone interact. energy: -1.125 local terms energy: -142.726824 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -37.486 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -510.578414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.578414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.000679 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -136.900 Base-Backbone interact. energy: 1.124 local terms energy: -129.627791 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -497.587378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.587378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.207408 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -135.985 Base-Backbone interact. energy: 4.923 local terms energy: -120.339744 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -478.495194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.495194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.878137 (E_RNA) where: Base-Base interactions energy: -363.218 where: short stacking energy: -134.475 Base-Backbone interact. energy: -0.279 local terms energy: -120.380718 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -478.674540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.674540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.747893 (E_RNA) where: Base-Base interactions energy: -350.709 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.070 local terms energy: -128.969301 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -561.619544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.874536 (E_RNA) where: Base-Base interactions energy: -410.001 where: short stacking energy: -148.427 Base-Backbone interact. energy: 1.818 local terms energy: -153.691330 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -42.860 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -583.074828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436433 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.001 local terms energy: -162.221568 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.999 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: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -541.113105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.148722 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -151.883 Base-Backbone interact. energy: 4.209 local terms energy: -150.957347 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -548.472005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.603480 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.677 local terms energy: -150.262769 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -524.401522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.083204 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -143.962 Base-Backbone interact. energy: 1.234 local terms energy: -141.333248 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -511.284867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.284867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.609823 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -138.757 Base-Backbone interact. energy: 1.444 local terms energy: -138.566034 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -500.870539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.870539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.322191 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -139.681 Base-Backbone interact. energy: -0.854 local terms energy: -122.433221 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -486.999164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.999164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.737568 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -139.175 Base-Backbone interact. energy: 2.020 local terms energy: -113.344992 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -37.765 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: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -469.900730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.835801 (E_RNA) where: Base-Base interactions energy: -354.838 where: short stacking energy: -134.135 Base-Backbone interact. energy: -0.485 local terms energy: -118.556613 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -454.800178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.800178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.024070 (E_RNA) where: Base-Base interactions energy: -324.910 where: short stacking energy: -117.352 Base-Backbone interact. energy: -1.579 local terms energy: -131.534965 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -559.435745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.435745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.611537 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.020 local terms energy: -155.026227 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -43.050 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -560.269930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.269930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479515 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -150.147 Base-Backbone interact. energy: 1.984 local terms energy: -147.573372 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -39.614 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -578.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601311 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.004 local terms energy: -156.808078 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.494 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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -550.987989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.293412 (E_RNA) where: Base-Base interactions energy: -402.517 where: short stacking energy: -157.492 Base-Backbone interact. energy: 1.798 local terms energy: -150.670078 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -526.830642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.830642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.296356 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.992 local terms energy: -144.041547 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -509.727206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.727206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.851837 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -141.471 Base-Backbone interact. energy: -1.134 local terms energy: -118.893171 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -39.867 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: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -502.648697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.648697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.552131 (E_RNA) where: Base-Base interactions energy: -377.470 where: short stacking energy: -131.329 Base-Backbone interact. energy: 0.250 local terms energy: -128.332165 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -492.505977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.158149 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -133.177 Base-Backbone interact. energy: 0.975 local terms energy: -147.960390 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -42.804 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -464.629784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.629784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256177 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -135.577 Base-Backbone interact. energy: 1.263 local terms energy: -136.236338 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 10.626 (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: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -453.598899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.598899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.960068 (E_RNA) where: Base-Base interactions energy: -345.685 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.143 local terms energy: -111.132142 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -29.539 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: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -566.558705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.558705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.825963 (E_RNA) where: Base-Base interactions energy: -405.660 where: short stacking energy: -152.012 Base-Backbone interact. energy: 1.947 local terms energy: -163.112956 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -547.981054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.981054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.300436 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -148.978 Base-Backbone interact. energy: 1.105 local terms energy: -149.513179 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.561 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: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -583.607725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764191 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.003 local terms energy: -165.153429 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -545.375048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.375048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.860761 (E_RNA) where: Base-Base interactions energy: -397.598 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.008 local terms energy: -148.309871 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -530.312140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.312140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.812880 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -148.463 Base-Backbone interact. energy: 2.278 local terms energy: -140.049551 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -518.353988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.353988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.675733 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -141.877 Base-Backbone interact. energy: 1.925 local terms energy: -124.503207 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -39.813 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -494.088168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.088168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.050085 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -137.990 Base-Backbone interact. energy: -1.397 local terms energy: -132.949784 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 1.962 (S_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: 234 Temperature: 1.250000 Total energy: -481.685362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.685362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.837054 (E_RNA) where: Base-Base interactions energy: -367.381 where: short stacking energy: -130.893 Base-Backbone interact. energy: 3.923 local terms energy: -122.379367 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -37.072 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: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -461.429901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.429901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.390655 (E_RNA) where: Base-Base interactions energy: -329.860 where: short stacking energy: -129.203 Base-Backbone interact. energy: 1.171 local terms energy: -137.702444 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -461.914555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.914555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.725620 (E_RNA) where: Base-Base interactions energy: -342.553 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.033 local terms energy: -121.140400 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -36.864 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: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -560.111884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.111884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.371626 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.188 local terms energy: -151.380553 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -43.878 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -584.981610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.981610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080469 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.003 local terms energy: -154.619111 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -47.716 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: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -539.415016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.770150 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -143.466 Base-Backbone interact. energy: 1.632 local terms energy: -151.068719 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -548.791279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.791279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334416 (E_RNA) where: Base-Base interactions energy: -400.799 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.015 local terms energy: -148.891149 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -523.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.906584 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -139.959 Base-Backbone interact. energy: 3.407 local terms energy: -146.398370 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -506.941559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.941559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.064209 (E_RNA) where: Base-Base interactions energy: -368.159 where: short stacking energy: -139.747 Base-Backbone interact. energy: -0.605 local terms energy: -141.300352 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -506.675463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.675463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.305065 (E_RNA) where: Base-Base interactions energy: -384.845 where: short stacking energy: -135.806 Base-Backbone interact. energy: 2.410 local terms energy: -124.869844 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -477.527974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.527974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499457 (E_RNA) where: Base-Base interactions energy: -355.798 where: short stacking energy: -123.367 Base-Backbone interact. energy: 0.341 local terms energy: -123.430453 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -465.839323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.839323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.876833 (E_RNA) where: Base-Base interactions energy: -340.893 where: short stacking energy: -129.284 Base-Backbone interact. energy: -1.511 local terms energy: -133.473455 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -37.268 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: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -482.405111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339787 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -132.589 Base-Backbone interact. energy: 0.284 local terms energy: -125.383939 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -38.027 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: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -567.040332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.337630 (E_RNA) where: Base-Base interactions energy: -418.698 where: short stacking energy: -154.437 Base-Backbone interact. energy: 0.129 local terms energy: -148.768597 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -41.046 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -599.912241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.978588 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.290 local terms energy: -166.472937 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -550.020932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.020932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.291355 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.008 local terms energy: -136.746955 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -528.701585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.701585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.318433 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -148.518 Base-Backbone interact. energy: 2.609 local terms energy: -143.964492 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -40.378 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -524.798972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.798972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568095 (E_RNA) where: Base-Base interactions energy: -388.818 where: short stacking energy: -141.576 Base-Backbone interact. energy: 2.013 local terms energy: -141.762661 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -37.923 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -523.369568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.369568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.994808 (E_RNA) where: Base-Base interactions energy: -382.461 where: short stacking energy: -136.583 Base-Backbone interact. energy: 1.901 local terms energy: -143.639587 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -514.864089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.477315 (E_RNA) where: Base-Base interactions energy: -373.355 where: short stacking energy: -136.413 Base-Backbone interact. energy: 0.684 local terms energy: -142.807080 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -39.220 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -484.417510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.417510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.124540 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -132.921 Base-Backbone interact. energy: -0.080 local terms energy: -129.688711 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -489.343111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.343111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889320 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -131.202 Base-Backbone interact. energy: -0.029 local terms energy: -137.360828 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -455.956408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.956408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.003748 (E_RNA) where: Base-Base interactions energy: -352.141 where: short stacking energy: -130.467 Base-Backbone interact. energy: 0.783 local terms energy: -106.645877 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -36.706 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -565.067975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.590651 (E_RNA) where: Base-Base interactions energy: -408.984 where: short stacking energy: -151.428 Base-Backbone interact. energy: 0.878 local terms energy: -157.484399 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -44.643 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -586.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.356045 (E_RNA) where: Base-Base interactions energy: -421.991 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.000 local terms energy: -165.364597 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -49.548 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -556.158534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.158534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435180 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.007 local terms energy: -150.571106 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -533.351140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.351140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.866510 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -142.733 Base-Backbone interact. energy: 6.421 local terms energy: -139.754985 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -522.988590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113832 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -146.477 Base-Backbone interact. energy: 1.398 local terms energy: -141.974063 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -538.838742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.407735 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -146.525 Base-Backbone interact. energy: -0.384 local terms energy: -144.172354 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -517.052589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.052589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.865463 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -149.570 Base-Backbone interact. energy: 0.990 local terms energy: -133.841066 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -490.516082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.516082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.000970 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -134.619 Base-Backbone interact. energy: 0.569 local terms energy: -130.798557 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -470.944828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.692942 (E_RNA) where: Base-Base interactions energy: -349.132 where: short stacking energy: -123.759 Base-Backbone interact. energy: -0.003 local terms energy: -125.357489 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -439.082076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.082076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.935925 (E_RNA) where: Base-Base interactions energy: -339.610 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.130 local terms energy: -108.195496 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -598.257447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.257447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562898 (E_RNA) where: Base-Base interactions energy: -440.293 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.002 local terms energy: -158.268103 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.633 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -557.035870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297009 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -153.505 Base-Backbone interact. energy: -1.352 local terms energy: -142.849459 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -550.478454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.033122 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -150.550 Base-Backbone interact. energy: 1.774 local terms energy: -149.356536 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -578.242714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346168 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.002 local terms energy: -155.116304 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -523.775372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.775372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.491439 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -139.330 Base-Backbone interact. energy: -1.671 local terms energy: -137.711320 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -523.294464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038195 (E_RNA) where: Base-Base interactions energy: -378.560 where: short stacking energy: -141.807 Base-Backbone interact. energy: -1.806 local terms energy: -143.672061 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.976 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -508.521919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.312846 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -128.963 Base-Backbone interact. energy: -0.710 local terms energy: -146.432689 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -39.843 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: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -511.788481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.788481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.435198 (E_RNA) where: Base-Base interactions energy: -375.987 where: short stacking energy: -136.606 Base-Backbone interact. energy: 1.728 local terms energy: -140.576335 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -486.089158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.089158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.208810 (E_RNA) where: Base-Base interactions energy: -370.505 where: short stacking energy: -132.965 Base-Backbone interact. energy: -0.027 local terms energy: -116.677049 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -36.165 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: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -442.377294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.377294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.039417 (E_RNA) where: Base-Base interactions energy: -325.457 where: short stacking energy: -109.515 Base-Backbone interact. energy: 5.739 local terms energy: -129.321384 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -591.770611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.770611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.071602 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.122 local terms energy: -158.380578 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -546.991303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.991303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.749560 (E_RNA) where: Base-Base interactions energy: -395.864 where: short stacking energy: -152.474 Base-Backbone interact. energy: 0.515 local terms energy: -152.399874 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -41.986 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -554.501971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.501971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.062560 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -150.084 Base-Backbone interact. energy: 0.402 local terms energy: -160.504780 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -44.131 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: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -576.035844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433196 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.576 local terms energy: -152.062960 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -513.772907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.772907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831328 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -130.492 Base-Backbone interact. energy: 0.715 local terms energy: -143.917506 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -524.009068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.009068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.608141 (E_RNA) where: Base-Base interactions energy: -389.240 where: short stacking energy: -141.809 Base-Backbone interact. energy: 1.173 local terms energy: -136.541307 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -504.105735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.105735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.848694 (E_RNA) where: Base-Base interactions energy: -361.893 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.699 local terms energy: -146.256114 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 4.743 (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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -509.031258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.031258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.660307 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -143.649 Base-Backbone interact. energy: 2.186 local terms energy: -132.874366 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -467.381180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.381180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.391880 (E_RNA) where: Base-Base interactions energy: -335.408 where: short stacking energy: -125.000 Base-Backbone interact. energy: -0.004 local terms energy: -133.979935 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -434.131773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.131773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.277965 (E_RNA) where: Base-Base interactions energy: -313.713 where: short stacking energy: -111.283 Base-Backbone interact. energy: -0.137 local terms energy: -123.427819 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -28.455 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -593.508754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.508754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.622618 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.001 local terms energy: -170.663751 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -52.603 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: 240 Temperature: 0.950000 Total energy: -553.059341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.059341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.832016 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -147.281 Base-Backbone interact. energy: 4.080 local terms energy: -157.743261 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -42.782 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -570.571325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.944808 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -164.334 Base-Backbone interact. energy: 0.039 local terms energy: -147.213437 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -544.408709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.664972 (E_RNA) where: Base-Base interactions energy: -392.579 where: short stacking energy: -144.178 Base-Backbone interact. energy: -0.133 local terms energy: -151.952698 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -42.291 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -542.617311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071519 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -150.402 Base-Backbone interact. energy: 0.808 local terms energy: -135.156765 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -42.357 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: 240 Temperature: 1.150000 Total energy: -508.354247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.354247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083644 (E_RNA) where: Base-Base interactions energy: -371.603 where: short stacking energy: -137.176 Base-Backbone interact. energy: 0.225 local terms energy: -138.706275 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -512.587810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.587810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.413609 (E_RNA) where: Base-Base interactions energy: -383.148 where: short stacking energy: -140.058 Base-Backbone interact. energy: 2.497 local terms energy: -132.762256 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -496.259339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.259339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.456328 (E_RNA) where: Base-Base interactions energy: -377.989 where: short stacking energy: -135.368 Base-Backbone interact. energy: -1.074 local terms energy: -122.393687 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -477.496916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.496916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.028458 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -125.808 Base-Backbone interact. energy: -0.166 local terms energy: -123.039562 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -435.416545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.416545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.082506 (E_RNA) where: Base-Base interactions energy: -321.463 where: short stacking energy: -117.472 Base-Backbone interact. energy: 1.278 local terms energy: -118.897312 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -592.873192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317859 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.000 local terms energy: -159.553693 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -51.486 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: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -582.376944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485876 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.001 local terms energy: -155.143364 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.109 (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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -538.446953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.446953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.691158 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -144.982 Base-Backbone interact. energy: 2.330 local terms energy: -139.543594 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -541.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.976947 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -148.440 Base-Backbone interact. energy: 2.265 local terms energy: -140.464839 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -42.549 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: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -530.150773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.609935 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -144.029 Base-Backbone interact. energy: 3.318 local terms energy: -146.181190 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -512.365381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.365381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.379883 (E_RNA) where: Base-Base interactions energy: -375.304 where: short stacking energy: -141.693 Base-Backbone interact. energy: 0.407 local terms energy: -138.636125 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -502.806301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.873265 (E_RNA) where: Base-Base interactions energy: -375.212 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.740 local terms energy: -130.535962 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -501.236150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.236150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857101 (E_RNA) where: Base-Base interactions energy: -354.359 where: short stacking energy: -138.987 Base-Backbone interact. energy: -0.225 local terms energy: -148.272855 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.192 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: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -487.102211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.699505 (E_RNA) where: Base-Base interactions energy: -367.311 where: short stacking energy: -131.243 Base-Backbone interact. energy: 2.250 local terms energy: -122.638484 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -36.961 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -451.917048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.360105 (E_RNA) where: Base-Base interactions energy: -340.436 where: short stacking energy: -124.354 Base-Backbone interact. energy: -0.216 local terms energy: -117.708116 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -589.029329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400401 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.001 local terms energy: -161.603290 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.892 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: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -587.508127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.508127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.834561 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.006 local terms energy: -161.583347 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -546.832725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119654 (E_RNA) where: Base-Base interactions energy: -399.018 where: short stacking energy: -147.895 Base-Backbone interact. energy: 1.259 local terms energy: -149.360477 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -540.419627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.419627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.836727 (E_RNA) where: Base-Base interactions energy: -392.867 where: short stacking energy: -144.872 Base-Backbone interact. energy: 1.153 local terms energy: -149.122738 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -528.261688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.679119 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.740 local terms energy: -133.786829 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -519.900679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416900 (E_RNA) where: Base-Base interactions energy: -384.929 where: short stacking energy: -133.582 Base-Backbone interact. energy: 1.093 local terms energy: -136.580855 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -501.646294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.646294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.449581 (E_RNA) where: Base-Base interactions energy: -374.444 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.325 local terms energy: -128.928527 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -483.038897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.038897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.528011 (E_RNA) where: Base-Base interactions energy: -342.852 where: short stacking energy: -128.386 Base-Backbone interact. energy: -0.287 local terms energy: -145.388734 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -479.957545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.957545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.043257 (E_RNA) where: Base-Base interactions energy: -355.394 where: short stacking energy: -131.942 Base-Backbone interact. energy: -1.945 local terms energy: -126.704404 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 4.086 (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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -422.314698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.314698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.296053 (E_RNA) where: Base-Base interactions energy: -310.711 where: short stacking energy: -113.280 Base-Backbone interact. energy: 1.245 local terms energy: -115.829806 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -32.043 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -597.460257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.687483 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.122 local terms energy: -166.466641 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -585.601189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803194 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -171.200 Base-Backbone interact. energy: -0.002 local terms energy: -159.806027 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -552.810930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.810930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323868 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -148.108 Base-Backbone interact. energy: 1.123 local terms energy: -147.817591 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -42.336 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -523.498341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.498341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113540 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -136.745 Base-Backbone interact. energy: 2.295 local terms energy: -140.296032 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.873 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: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -533.302110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.302110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114295 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.626 local terms energy: -143.362207 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -526.054937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.054937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.171599 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -140.477 Base-Backbone interact. energy: 5.538 local terms energy: -139.053784 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.656 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: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -511.118229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.118229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718352 (E_RNA) where: Base-Base interactions energy: -370.713 where: short stacking energy: -135.705 Base-Backbone interact. energy: 2.117 local terms energy: -143.122291 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -38.922 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: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -488.315341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.315341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.621883 (E_RNA) where: Base-Base interactions energy: -367.754 where: short stacking energy: -132.828 Base-Backbone interact. energy: 3.681 local terms energy: -124.548342 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -478.911276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.911276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.839250 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.224 local terms energy: -132.156845 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -441.772306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.772306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.698838 (E_RNA) where: Base-Base interactions energy: -342.725 where: short stacking energy: -128.640 Base-Backbone interact. energy: 0.292 local terms energy: -102.265191 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -1.368 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -585.707472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113831 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.005 local terms energy: -163.848551 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -49.363 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -582.293537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.293537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402232 (E_RNA) where: Base-Base interactions energy: -419.749 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.002 local terms energy: -162.651080 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.986 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: 244 Temperature: 1.000000 Total energy: -533.977616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.219015 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -149.201 Base-Backbone interact. energy: 1.421 local terms energy: -129.907775 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -547.333038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.333038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527620 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -149.177 Base-Backbone interact. energy: 3.603 local terms energy: -152.490498 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -42.735 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: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -534.484125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.484125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923298 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -141.153 Base-Backbone interact. energy: 2.845 local terms energy: -151.756506 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -530.422598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.422598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.852947 (E_RNA) where: Base-Base interactions energy: -392.422 where: short stacking energy: -142.801 Base-Backbone interact. energy: 2.787 local terms energy: -141.217956 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.344 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: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -493.085056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.085056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.447849 (E_RNA) where: Base-Base interactions energy: -362.194 where: short stacking energy: -132.134 Base-Backbone interact. energy: -1.816 local terms energy: -131.438509 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -36.817 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -484.361043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.182220 (E_RNA) where: Base-Base interactions energy: -356.455 where: short stacking energy: -133.373 Base-Backbone interact. energy: -0.192 local terms energy: -130.791663 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -460.583768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.583768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.614607 (E_RNA) where: Base-Base interactions energy: -347.817 where: short stacking energy: -122.787 Base-Backbone interact. energy: -0.199 local terms energy: -115.599273 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -455.791980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.791980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.022949 (E_RNA) where: Base-Base interactions energy: -341.075 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.198 local terms energy: -120.749676 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -590.132896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946404 (E_RNA) where: Base-Base interactions energy: -424.931 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.041 local terms energy: -165.974261 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -49.407 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -585.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.398171 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.000 local terms energy: -155.922613 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -49.881 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: 245 Temperature: 1.000000 Total energy: -538.845297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.845297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123343 (E_RNA) where: Base-Base interactions energy: -401.940 where: short stacking energy: -146.582 Base-Backbone interact. energy: 0.597 local terms energy: -137.780678 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -536.681893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.119633 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -144.634 Base-Backbone interact. energy: 0.783 local terms energy: -140.445637 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -526.287060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.083925 (E_RNA) where: Base-Base interactions energy: -390.190 where: short stacking energy: -152.114 Base-Backbone interact. energy: 3.491 local terms energy: -140.574056 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -529.821537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.542192 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -147.627 Base-Backbone interact. energy: 2.011 local terms energy: -139.420483 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -43.232 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: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -512.203867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.203867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.521439 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -135.126 Base-Backbone interact. energy: -0.318 local terms energy: -133.349681 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -487.882499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.882499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.763990 (E_RNA) where: Base-Base interactions energy: -357.531 where: short stacking energy: -131.251 Base-Backbone interact. energy: 1.519 local terms energy: -134.751743 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -38.839 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -485.469237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.015129 (E_RNA) where: Base-Base interactions energy: -370.027 where: short stacking energy: -135.339 Base-Backbone interact. energy: 1.427 local terms energy: -123.533757 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -462.150006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.150006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.318804 (E_RNA) where: Base-Base interactions energy: -335.282 where: short stacking energy: -129.373 Base-Backbone interact. energy: 0.821 local terms energy: -132.858602 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 5.169 (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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -594.741004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.741004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.893884 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.001 local terms energy: -167.804524 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -586.659917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756778 (E_RNA) where: Base-Base interactions energy: -433.544 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.003 local terms energy: -153.210047 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -541.344393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.344393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435129 (E_RNA) where: Base-Base interactions energy: -400.972 where: short stacking energy: -139.225 Base-Backbone interact. energy: 0.137 local terms energy: -140.600471 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -41.021 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -531.467257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.467257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.305563 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -138.174 Base-Backbone interact. energy: -2.582 local terms energy: -142.868907 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -40.073 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -535.396440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.396440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.755941 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -149.589 Base-Backbone interact. energy: 2.202 local terms energy: -144.564811 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -517.828292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.828292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385601 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.921 local terms energy: -124.950874 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -37.027 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -489.863273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.863273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.735360 (E_RNA) where: Base-Base interactions energy: -355.614 where: short stacking energy: -130.369 Base-Backbone interact. energy: -1.455 local terms energy: -135.666567 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -492.074524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.074524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726977 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -133.333 Base-Backbone interact. energy: -0.253 local terms energy: -125.072749 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -465.663926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.663926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.801292 (E_RNA) where: Base-Base interactions energy: -344.004 where: short stacking energy: -123.723 Base-Backbone interact. energy: 0.003 local terms energy: -126.800433 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -474.228939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.228939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761040 (E_RNA) where: Base-Base interactions energy: -359.359 where: short stacking energy: -135.085 Base-Backbone interact. energy: -0.503 local terms energy: -122.367352 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -604.057185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263953 (E_RNA) where: Base-Base interactions energy: -435.790 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.001 local terms energy: -168.609160 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -553.789783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.036901 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -147.743 Base-Backbone interact. energy: 1.911 local terms energy: -142.469269 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.523 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: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -581.988491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.988491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186286 (E_RNA) where: Base-Base interactions energy: -427.389 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.166 local terms energy: -154.630855 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.273 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: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -534.305860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.305860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525828 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -149.231 Base-Backbone interact. energy: 1.309 local terms energy: -141.176289 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -518.404475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.404475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.994571 (E_RNA) where: Base-Base interactions energy: -386.172 where: short stacking energy: -138.761 Base-Backbone interact. energy: -1.804 local terms energy: -131.685830 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.590 (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: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -496.687046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.687046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.292897 (E_RNA) where: Base-Base interactions energy: -354.733 where: short stacking energy: -137.525 Base-Backbone interact. energy: -0.248 local terms energy: -145.311972 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -524.518552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.518552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.867108 (E_RNA) where: Base-Base interactions energy: -390.122 where: short stacking energy: -143.035 Base-Backbone interact. energy: 0.266 local terms energy: -135.011459 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -41.246 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: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -503.545284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.545284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.386434 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.308 local terms energy: -133.139938 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -490.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.190551 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -126.082 Base-Backbone interact. energy: -0.635 local terms energy: -122.290511 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -39.935 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: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -485.957587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.957587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.227445 (E_RNA) where: Base-Base interactions energy: -368.560 where: short stacking energy: -134.246 Base-Backbone interact. energy: -1.035 local terms energy: -117.625405 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -588.397422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.616848 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.514005 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -558.829979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.829979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.544503 (E_RNA) where: Base-Base interactions energy: -403.384 where: short stacking energy: -148.478 Base-Backbone interact. energy: 2.805 local terms energy: -158.964994 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -585.504465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.720533 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -155.324 Base-Backbone interact. energy: -0.001 local terms energy: -166.460801 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -524.726365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.726365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.907456 (E_RNA) where: Base-Base interactions energy: -373.011 where: short stacking energy: -143.706 Base-Backbone interact. energy: 2.587 local terms energy: -155.483101 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -42.667 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -511.711886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.711886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666870 (E_RNA) where: Base-Base interactions energy: -364.909 where: short stacking energy: -131.618 Base-Backbone interact. energy: 0.045 local terms energy: -147.802818 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -42.628 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: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -510.936060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.936060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.889593 (E_RNA) where: Base-Base interactions energy: -378.478 where: short stacking energy: -133.732 Base-Backbone interact. energy: 2.206 local terms energy: -135.618237 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.844 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -489.550257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.550257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.100964 (E_RNA) where: Base-Base interactions energy: -362.103 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.083 local terms energy: -129.915452 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -509.376556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.376556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587457 (E_RNA) where: Base-Base interactions energy: -379.882 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.182 local terms energy: -129.887335 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -490.279379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.279379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.494445 (E_RNA) where: Base-Base interactions energy: -360.726 where: short stacking energy: -132.399 Base-Backbone interact. energy: 0.377 local terms energy: -132.995248 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -493.485262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.485262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.963214 (E_RNA) where: Base-Base interactions energy: -378.204 where: short stacking energy: -136.089 Base-Backbone interact. energy: 1.692 local terms energy: -117.450838 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -37.694 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: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -595.575485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681100 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -166.305 Base-Backbone interact. energy: -0.044 local terms energy: -167.649306 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -585.694499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.820762 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.005 local terms energy: -165.605570 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -548.478195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.093671 (E_RNA) where: Base-Base interactions energy: -401.452 where: short stacking energy: -149.443 Base-Backbone interact. energy: 0.424 local terms energy: -148.065424 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -525.602206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.602206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675073 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.052 local terms energy: -143.702530 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -511.411848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.411848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.584026 (E_RNA) where: Base-Base interactions energy: -381.027 where: short stacking energy: -132.231 Base-Backbone interact. energy: 1.853 local terms energy: -132.409793 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -510.602499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.602499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.216484 (E_RNA) where: Base-Base interactions energy: -371.221 where: short stacking energy: -141.364 Base-Backbone interact. energy: 2.079 local terms energy: -143.074410 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.533 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -496.678205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.678205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.092636 (E_RNA) where: Base-Base interactions energy: -358.139 where: short stacking energy: -136.256 Base-Backbone interact. energy: 1.747 local terms energy: -143.700349 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -40.250 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.052802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828821 (E_RNA) where: Base-Base interactions energy: -378.541 where: short stacking energy: -143.300 Base-Backbone interact. energy: 1.733 local terms energy: -123.020691 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.746 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: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -469.696237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.696237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.265694 (E_RNA) where: Base-Base interactions energy: -348.352 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.058 local terms energy: -123.855086 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -451.156601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.360403 (E_RNA) where: Base-Base interactions energy: -337.920 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.702 local terms energy: -117.739090 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -590.991765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139402 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.001 local terms energy: -161.212422 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -584.087165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.087165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385274 (E_RNA) where: Base-Base interactions energy: -422.429 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.001 local terms energy: -161.954816 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.887 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: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -545.410885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.410885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690277 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -143.120 Base-Backbone interact. energy: 2.247 local terms energy: -160.029712 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -524.540959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.540959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035043 (E_RNA) where: Base-Base interactions energy: -386.529 where: short stacking energy: -144.581 Base-Backbone interact. energy: 0.697 local terms energy: -139.202289 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -522.293562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.293562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.871828 (E_RNA) where: Base-Base interactions energy: -386.719 where: short stacking energy: -143.829 Base-Backbone interact. energy: 0.038 local terms energy: -136.190309 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -506.852936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.852936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.266251 (E_RNA) where: Base-Base interactions energy: -382.897 where: short stacking energy: -134.332 Base-Backbone interact. energy: 0.531 local terms energy: -125.900212 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 1.413 (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: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -529.126370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.126370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663064 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.183 local terms energy: -144.519012 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -498.361192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.361192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789450 (E_RNA) where: Base-Base interactions energy: -354.297 where: short stacking energy: -123.520 Base-Backbone interact. energy: 1.003 local terms energy: -145.494852 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -474.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.197514 (E_RNA) where: Base-Base interactions energy: -338.771 where: short stacking energy: -125.560 Base-Backbone interact. energy: 3.037 local terms energy: -142.463536 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -463.694957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.694957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.599810 (E_RNA) where: Base-Base interactions energy: -352.289 where: short stacking energy: -125.553 Base-Backbone interact. energy: 1.370 local terms energy: -113.680080 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -35.320 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: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -586.418867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.723876 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.826 local terms energy: -160.246575 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -47.764 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: 251 Temperature: 0.950000 Total energy: -583.224436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.545548 (E_RNA) where: Base-Base interactions energy: -420.661 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.591 local terms energy: -162.297841 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -546.396047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.396047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460932 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.385 local terms energy: -141.880588 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -541.546867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.546867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.211372 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -149.198 Base-Backbone interact. energy: -1.064 local terms energy: -140.594127 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -520.215583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.889057 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -143.642 Base-Backbone interact. energy: -0.745 local terms energy: -129.671480 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.936 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: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -513.798509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.321588 (E_RNA) where: Base-Base interactions energy: -374.322 where: short stacking energy: -138.055 Base-Backbone interact. energy: 0.494 local terms energy: -140.493429 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -494.746306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.746306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.076880 (E_RNA) where: Base-Base interactions energy: -363.065 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.045 local terms energy: -132.966625 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -39.255 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -502.316774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.316774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.651293 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -142.211 Base-Backbone interact. energy: 1.913 local terms energy: -126.726498 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -35.112 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -479.171812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.361685 (E_RNA) where: Base-Base interactions energy: -357.038 where: short stacking energy: -130.631 Base-Backbone interact. energy: 0.583 local terms energy: -124.300593 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -459.839294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.839294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.689583 (E_RNA) where: Base-Base interactions energy: -339.181 where: short stacking energy: -128.871 Base-Backbone interact. energy: -0.360 local terms energy: -124.149164 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -586.145311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.145311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365628 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -163.757 Base-Backbone interact. energy: -0.000 local terms energy: -158.798835 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -588.871738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.871738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.020542 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.001 local terms energy: -161.782122 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -49.864 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -552.262023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.869763 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -147.704 Base-Backbone interact. energy: 0.371 local terms energy: -152.343019 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -41.778 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -537.814848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503335 (E_RNA) where: Base-Base interactions energy: -400.853 where: short stacking energy: -148.714 Base-Backbone interact. energy: 3.618 local terms energy: -141.267937 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -526.335195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293865 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.990 local terms energy: -142.328890 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -41.217 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -514.944672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149568 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -132.032 Base-Backbone interact. energy: -2.609 local terms energy: -132.475664 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -37.621 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: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -497.385550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195832 (E_RNA) where: Base-Base interactions energy: -369.268 where: short stacking energy: -129.049 Base-Backbone interact. energy: -0.757 local terms energy: -128.170972 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -481.679301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.679301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214785 (E_RNA) where: Base-Base interactions energy: -351.404 where: short stacking energy: -134.111 Base-Backbone interact. energy: 2.098 local terms energy: -135.908751 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -457.001379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.001379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.692277 (E_RNA) where: Base-Base interactions energy: -339.257 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.059 local terms energy: -122.240095 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -471.197134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.197134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815424 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -143.962 Base-Backbone interact. energy: 0.657 local terms energy: -98.715914 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -10.623 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -596.239384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045000 (E_RNA) where: Base-Base interactions energy: -431.844 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.377 local terms energy: -165.190088 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -582.012600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.012600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.242832 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.002 local terms energy: -160.842952 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -50.107 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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -548.536497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.536497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.800654 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -146.220 Base-Backbone interact. energy: 1.266 local terms energy: -149.347371 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -41.449 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: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -528.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770993 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -147.851 Base-Backbone interact. energy: -1.657 local terms energy: -141.540834 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -534.343557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.343557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.560162 (E_RNA) where: Base-Base interactions energy: -386.420 where: short stacking energy: -147.059 Base-Backbone interact. energy: 3.061 local terms energy: -152.201152 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -509.337506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.337506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.144451 (E_RNA) where: Base-Base interactions energy: -373.780 where: short stacking energy: -132.189 Base-Backbone interact. energy: 1.496 local terms energy: -139.860789 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -509.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.037959 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -133.934 Base-Backbone interact. energy: -2.346 local terms energy: -139.910877 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -482.114221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590797 (E_RNA) where: Base-Base interactions energy: -361.048 where: short stacking energy: -129.316 Base-Backbone interact. energy: 0.144 local terms energy: -125.054373 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -476.479253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.479253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.475181 (E_RNA) where: Base-Base interactions energy: -344.117 where: short stacking energy: -122.910 Base-Backbone interact. energy: -0.316 local terms energy: -133.042725 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -35.955 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: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -445.518780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.518780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.935489 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -129.057 Base-Backbone interact. energy: -1.737 local terms energy: -124.100668 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -596.126762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158056 (E_RNA) where: Base-Base interactions energy: -431.077 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.001 local terms energy: -165.080109 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -51.258 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -581.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.741837 (E_RNA) where: Base-Base interactions energy: -433.266 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.002 local terms energy: -148.473567 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -547.338285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.338285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.934189 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.206 local terms energy: -157.258360 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -41.412 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -547.222961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.222961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645550 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -142.412 Base-Backbone interact. energy: -0.542 local terms energy: -155.330777 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -40.900 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: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -536.257736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699077 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -141.076 Base-Backbone interact. energy: 2.106 local terms energy: -155.974555 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -504.135031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.135031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.395902 (E_RNA) where: Base-Base interactions energy: -364.479 where: short stacking energy: -136.860 Base-Backbone interact. energy: 0.011 local terms energy: -140.928106 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -520.080022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.080022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.407226 (E_RNA) where: Base-Base interactions energy: -379.051 where: short stacking energy: -140.677 Base-Backbone interact. energy: 0.933 local terms energy: -142.289118 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -41.388 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -468.895014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.895014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.383332 (E_RNA) where: Base-Base interactions energy: -348.497 where: short stacking energy: -128.118 Base-Backbone interact. energy: 3.369 local terms energy: -125.254985 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -455.226403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.226403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.916743 (E_RNA) where: Base-Base interactions energy: -333.435 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.965 local terms energy: -122.861048 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -457.549011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.931020 (E_RNA) where: Base-Base interactions energy: -337.590 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.072 local terms energy: -124.268993 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -596.649174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.008973 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.164 local terms energy: -166.585769 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -48.987 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -583.364486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458615 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.044 local terms energy: -153.009508 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -550.957457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.957457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.431857 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -157.870 Base-Backbone interact. energy: 0.072 local terms energy: -142.740941 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -539.964204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403263 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -142.542 Base-Backbone interact. energy: 0.832 local terms energy: -153.413340 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -42.082 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: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -526.742594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.949400 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.455 local terms energy: -139.506037 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -519.960704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.960704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529640 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -135.316 Base-Backbone interact. energy: 7.605 local terms energy: -149.726519 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -505.694317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.694317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622682 (E_RNA) where: Base-Base interactions energy: -368.580 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.213 local terms energy: -137.829977 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -475.721821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.721821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.264461 (E_RNA) where: Base-Base interactions energy: -342.470 where: short stacking energy: -130.604 Base-Backbone interact. energy: -0.064 local terms energy: -136.801344 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -482.672690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.672690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.948160 (E_RNA) where: Base-Base interactions energy: -357.965 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.095 local terms energy: -126.887941 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -458.705427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.705427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.897340 (E_RNA) where: Base-Base interactions energy: -332.437 where: short stacking energy: -124.565 Base-Backbone interact. energy: -0.477 local terms energy: -131.983593 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -604.244040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440327 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -169.828 Base-Backbone interact. energy: -0.001 local terms energy: -169.229672 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -52.555 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -581.996100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.996100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322881 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.827846 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -47.097 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: 256 Temperature: 1.000000 Total energy: -543.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.485259 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -150.226 Base-Backbone interact. energy: -0.259 local terms energy: -152.999550 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -537.345493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.345493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.078021 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -143.397 Base-Backbone interact. energy: 4.147 local terms energy: -145.394515 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -518.093081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.093081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.496780 (E_RNA) where: Base-Base interactions energy: -385.559 where: short stacking energy: -139.260 Base-Backbone interact. energy: -0.623 local terms energy: -132.314689 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -534.132875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.132875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.668070 (E_RNA) where: Base-Base interactions energy: -393.405 where: short stacking energy: -145.075 Base-Backbone interact. energy: 0.657 local terms energy: -141.920392 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -40.514 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: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -498.621305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.228441 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -136.782 Base-Backbone interact. energy: 0.801 local terms energy: -139.407872 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -484.158472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.158472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.814373 (E_RNA) where: Base-Base interactions energy: -348.538 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.333 local terms energy: -136.942785 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -490.342409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.301258 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.320 local terms energy: -130.353646 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -38.440 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: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -444.690291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.690291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.552482 (E_RNA) where: Base-Base interactions energy: -333.186 where: short stacking energy: -127.255 Base-Backbone interact. energy: 1.450 local terms energy: -117.922896 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -592.812264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967856 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.002 local terms energy: -154.421297 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -51.948 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -598.728858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.728858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910342 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.001 local terms energy: -165.714085 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -546.605494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.969293 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -158.490 Base-Backbone interact. energy: -1.347 local terms energy: -142.352650 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -522.586276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.586276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195446 (E_RNA) where: Base-Base interactions energy: -381.777 where: short stacking energy: -144.570 Base-Backbone interact. energy: -1.262 local terms energy: -143.156382 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -534.687943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.535375 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -147.824 Base-Backbone interact. energy: 4.120 local terms energy: -143.825493 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.533 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: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -499.076808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.744865 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -133.035 Base-Backbone interact. energy: 0.096 local terms energy: -145.276023 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -512.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205364 (E_RNA) where: Base-Base interactions energy: -373.056 where: short stacking energy: -135.228 Base-Backbone interact. energy: 3.079 local terms energy: -143.229116 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -484.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.256566 (E_RNA) where: Base-Base interactions energy: -363.023 where: short stacking energy: -127.449 Base-Backbone interact. energy: 0.400 local terms energy: -122.633390 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -481.562403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.562403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.554741 (E_RNA) where: Base-Base interactions energy: -348.352 where: short stacking energy: -127.707 Base-Backbone interact. energy: 2.603 local terms energy: -136.805867 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -36.115 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: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -463.242402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.242402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.105609 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -121.292 Base-Backbone interact. energy: -0.394 local terms energy: -133.133320 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -602.044332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.044332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264338 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.004 local terms energy: -162.776211 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -582.970957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273933 (E_RNA) where: Base-Base interactions energy: -423.189 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.003 local terms energy: -160.081845 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -549.971944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.971944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108292 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -145.386 Base-Backbone interact. energy: 0.069 local terms energy: -151.976371 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -42.239 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -529.368417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178039 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.971 local terms energy: -146.858248 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.819 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: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -535.316717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.846916 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -139.016 Base-Backbone interact. energy: -0.225 local terms energy: -147.829999 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -512.568773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.568773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.143361 (E_RNA) where: Base-Base interactions energy: -377.220 where: short stacking energy: -142.447 Base-Backbone interact. energy: -0.419 local terms energy: -138.504181 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -517.553097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.063465 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -138.011 Base-Backbone interact. energy: 1.980 local terms energy: -140.949707 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -489.497663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.497663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.473519 (E_RNA) where: Base-Base interactions energy: -342.220 where: short stacking energy: -126.800 Base-Backbone interact. energy: 0.112 local terms energy: -149.364918 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -476.544165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.544165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.350969 (E_RNA) where: Base-Base interactions energy: -360.653 where: short stacking energy: -126.370 Base-Backbone interact. energy: 0.968 local terms energy: -117.666135 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -439.783499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.783499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.751545 (E_RNA) where: Base-Base interactions energy: -331.597 where: short stacking energy: -115.546 Base-Backbone interact. energy: 2.191 local terms energy: -114.345627 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 3.968 (S_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: 259 Temperature: 0.900000 Total energy: -596.406983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.406983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.542061 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -164.377 Base-Backbone interact. energy: -0.240 local terms energy: -166.585547 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -592.389073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.389073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.690766 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.007 local terms energy: -167.185473 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -551.358110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629636 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -149.678 Base-Backbone interact. energy: -0.951 local terms energy: -144.781478 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -530.874507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.874507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.085521 (E_RNA) where: Base-Base interactions energy: -391.208 where: short stacking energy: -143.539 Base-Backbone interact. energy: 1.417 local terms energy: -141.294945 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -38.356 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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -540.590383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.975748 (E_RNA) where: Base-Base interactions energy: -401.939 where: short stacking energy: -146.294 Base-Backbone interact. energy: 2.056 local terms energy: -141.093524 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -516.307850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.307850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302064 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -145.424 Base-Backbone interact. energy: 0.623 local terms energy: -139.306449 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -37.350 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: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -490.187901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832282 (E_RNA) where: Base-Base interactions energy: -362.262 where: short stacking energy: -128.362 Base-Backbone interact. energy: 0.455 local terms energy: -133.025087 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -462.758023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.758023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.546292 (E_RNA) where: Base-Base interactions energy: -348.724 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.032 local terms energy: -116.790612 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -468.684146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.395679 (E_RNA) where: Base-Base interactions energy: -347.258 where: short stacking energy: -132.091 Base-Backbone interact. energy: 2.692 local terms energy: -125.829164 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -459.339821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.339821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.488396 (E_RNA) where: Base-Base interactions energy: -347.499 where: short stacking energy: -125.363 Base-Backbone interact. energy: 1.339 local terms energy: -114.328614 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -591.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.014105 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -153.478632 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -588.759727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.759727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886146 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.012 local terms energy: -168.827693 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -547.667121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.667121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950665 (E_RNA) where: Base-Base interactions energy: -395.945 where: short stacking energy: -146.332 Base-Backbone interact. energy: -1.070 local terms energy: -150.935561 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -523.052090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.052090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.576417 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -145.555 Base-Backbone interact. energy: 0.247 local terms energy: -135.096265 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -531.853994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.317572 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -144.523 Base-Backbone interact. energy: 4.576 local terms energy: -141.975528 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -518.223720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108606 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -139.045 Base-Backbone interact. energy: 1.028 local terms energy: -141.029830 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -503.703084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.703084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.240278 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.267 local terms energy: -132.208625 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -37.496 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -450.263690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.263690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.643861 (E_RNA) where: Base-Base interactions energy: -339.286 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.669 local terms energy: -111.688817 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -34.862 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -483.142449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.142449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.724404 (E_RNA) where: Base-Base interactions energy: -358.877 where: short stacking energy: -132.816 Base-Backbone interact. energy: 2.852 local terms energy: -128.698834 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 1.582 (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: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -462.080653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.080653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.505926 (E_RNA) where: Base-Base interactions energy: -337.840 where: short stacking energy: -126.974 Base-Backbone interact. energy: -0.207 local terms energy: -127.459532 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 3.425 (S_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: 261 Temperature: 0.900000 Total energy: -602.594320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.746967 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.000 local terms energy: -168.619950 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -53.099 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -589.000473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275678 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.122 local terms energy: -162.821210 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -49.503 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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -550.840493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.840493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.951848 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.388 local terms energy: -153.595559 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 2.111 (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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -539.846902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.846902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.426380 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.016 local terms energy: -138.424076 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -520.909687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.909687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414106 (E_RNA) where: Base-Base interactions energy: -382.875 where: short stacking energy: -137.669 Base-Backbone interact. energy: 1.172 local terms energy: -139.710825 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -521.408857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.903932 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -140.626 Base-Backbone interact. energy: 2.287 local terms energy: -148.779636 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -488.341962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.341962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.334039 (E_RNA) where: Base-Base interactions energy: -372.136 where: short stacking energy: -130.231 Base-Backbone interact. energy: 1.443 local terms energy: -121.641825 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 3.992 (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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -461.947080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.947080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.029942 (E_RNA) where: Base-Base interactions energy: -352.172 where: short stacking energy: -131.742 Base-Backbone interact. energy: -0.337 local terms energy: -112.521017 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -474.054537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.054537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.882894 (E_RNA) where: Base-Base interactions energy: -361.957 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.096 local terms energy: -113.844597 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -474.424575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.424575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.785302 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -127.880 Base-Backbone interact. energy: 2.633 local terms energy: -115.974245 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -37.053 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -595.187522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.279185 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.002 local terms energy: -162.599146 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.922 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -588.704683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.704683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882681 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.001 local terms energy: -158.367581 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -546.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.859368 (E_RNA) where: Base-Base interactions energy: -409.946 where: short stacking energy: -149.999 Base-Backbone interact. energy: 2.890 local terms energy: -140.795610 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -529.525023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.010541 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -143.684 Base-Backbone interact. energy: 0.026 local terms energy: -140.620365 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -40.252 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: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -535.552473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.552473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.959481 (E_RNA) where: Base-Base interactions energy: -399.604 where: short stacking energy: -148.028 Base-Backbone interact. energy: 1.385 local terms energy: -137.740190 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -512.002963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.002963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.120584 (E_RNA) where: Base-Base interactions energy: -372.264 where: short stacking energy: -134.985 Base-Backbone interact. energy: 0.633 local terms energy: -141.488821 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -503.735159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.330679 (E_RNA) where: Base-Base interactions energy: -364.426 where: short stacking energy: -140.184 Base-Backbone interact. energy: -1.794 local terms energy: -140.115589 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -428.785866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.785866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.591869 (E_RNA) where: Base-Base interactions energy: -323.994 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.134 local terms energy: -111.464074 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -26.568 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -473.192860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.192860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.415108 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -132.891 Base-Backbone interact. energy: 5.390 local terms energy: -122.060740 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -471.907789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.439011 (E_RNA) where: Base-Base interactions energy: -345.750 where: short stacking energy: -123.917 Base-Backbone interact. energy: -0.760 local terms energy: -127.929371 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -587.822534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.822534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107420 (E_RNA) where: Base-Base interactions energy: -423.234 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.001 local terms energy: -164.872106 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -585.111743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.245958 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -160.897 Base-Backbone interact. energy: -0.002 local terms energy: -163.470781 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -545.351808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.351808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.625852 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.153 local terms energy: -142.633097 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -523.033126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.522344 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -139.626 Base-Backbone interact. energy: 0.004 local terms energy: -131.776529 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -530.762386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.746196 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -142.489 Base-Backbone interact. energy: 0.655 local terms energy: -146.234191 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -507.745157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.745157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.366876 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -141.135 Base-Backbone interact. energy: 0.671 local terms energy: -126.092106 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -498.277435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.277435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.147773 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -136.115 Base-Backbone interact. energy: -1.163 local terms energy: -124.943211 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -37.889 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -491.389842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.389842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925549 (E_RNA) where: Base-Base interactions energy: -360.783 where: short stacking energy: -139.493 Base-Backbone interact. energy: 0.482 local terms energy: -133.624614 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -432.471258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.471258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.061133 (E_RNA) where: Base-Base interactions energy: -325.643 where: short stacking energy: -109.277 Base-Backbone interact. energy: 0.850 local terms energy: -112.267430 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -441.051443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.051443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792207 (E_RNA) where: Base-Base interactions energy: -321.865 where: short stacking energy: -109.434 Base-Backbone interact. energy: -0.404 local terms energy: -122.522580 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -597.325713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.444456 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.291 local terms energy: -166.393558 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.438 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: 264 Temperature: 0.950000 Total energy: -588.002169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313784 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.002 local terms energy: -162.906500 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -546.121023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.121023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.467488 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -152.826 Base-Backbone interact. energy: 0.530 local terms energy: -145.622620 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -546.951725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.951725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.196170 (E_RNA) where: Base-Base interactions energy: -404.943 where: short stacking energy: -149.906 Base-Backbone interact. energy: 1.548 local terms energy: -144.800630 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -514.954440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083813 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -137.347 Base-Backbone interact. energy: -0.539 local terms energy: -132.116976 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -513.005275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.005275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729954 (E_RNA) where: Base-Base interactions energy: -389.658 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.721 local terms energy: -123.350696 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -520.718092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.342641 (E_RNA) where: Base-Base interactions energy: -384.749 where: short stacking energy: -148.463 Base-Backbone interact. energy: 0.967 local terms energy: -137.560914 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -474.919342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.919342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.177945 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -133.450 Base-Backbone interact. energy: -0.035 local terms energy: -115.720379 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -457.854457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.854457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.245575 (E_RNA) where: Base-Base interactions energy: -346.533 where: short stacking energy: -132.932 Base-Backbone interact. energy: 0.772 local terms energy: -120.484745 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -33.999 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -421.819232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.819232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.802663 (E_RNA) where: Base-Base interactions energy: -302.336 where: short stacking energy: -103.613 Base-Backbone interact. energy: 4.764 local terms energy: -127.230601 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -587.977301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.977301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552184 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.005 local terms energy: -161.161464 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -573.313537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.313537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514450 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.048 local terms energy: -153.581627 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -545.637349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.637349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793622 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -152.369 Base-Backbone interact. energy: 0.477 local terms energy: -145.639406 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -541.575940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.575940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076355 (E_RNA) where: Base-Base interactions energy: -392.381 where: short stacking energy: -147.298 Base-Backbone interact. energy: 1.550 local terms energy: -151.245566 where: bonds (distance) C4'-P energy: -32.721 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -40.057 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -505.447346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.447346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.156907 (E_RNA) where: Base-Base interactions energy: -377.443 where: short stacking energy: -133.157 Base-Backbone interact. energy: 0.037 local terms energy: -128.750897 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -526.570842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.570842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.204397 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -135.265 Base-Backbone interact. energy: -0.290 local terms energy: -142.198397 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -515.939365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.939365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.792549 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -132.439 Base-Backbone interact. energy: -0.430 local terms energy: -137.230465 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -482.432191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.432191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.990214 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -122.431 Base-Backbone interact. energy: -0.016 local terms energy: -134.183494 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -40.257 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: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -454.227121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.227121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.603331 (E_RNA) where: Base-Base interactions energy: -352.285 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.513 local terms energy: -105.096111 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -422.869990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.869990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.911389 (E_RNA) where: Base-Base interactions energy: -304.872 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.250 local terms energy: -122.789141 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -591.799122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.799122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108160 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.002 local terms energy: -162.552867 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -583.374243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.575868 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.322 local terms energy: -160.375872 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -548.709515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096610 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -150.118 Base-Backbone interact. energy: 0.701 local terms energy: -147.814169 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -527.474788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.474788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.449716 (E_RNA) where: Base-Base interactions energy: -383.167 where: short stacking energy: -144.520 Base-Backbone interact. energy: 2.410 local terms energy: -147.692571 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -38.704 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: 266 Temperature: 1.100000 Total energy: -536.814663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.814663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324022 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -139.747 Base-Backbone interact. energy: 1.011 local terms energy: -149.149771 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -501.319551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.319551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713734 (E_RNA) where: Base-Base interactions energy: -359.127 where: short stacking energy: -134.371 Base-Backbone interact. energy: 0.024 local terms energy: -145.006847 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -499.376873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.376873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.900540 (E_RNA) where: Base-Base interactions energy: -378.691 where: short stacking energy: -143.221 Base-Backbone interact. energy: 1.945 local terms energy: -124.153953 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -511.390092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.390092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.261245 (E_RNA) where: Base-Base interactions energy: -387.092 where: short stacking energy: -144.548 Base-Backbone interact. energy: 0.553 local terms energy: -125.721782 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.871 (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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -468.188686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.188686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.430864 (E_RNA) where: Base-Base interactions energy: -354.031 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.175 local terms energy: -116.057351 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -434.364974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.364974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.205192 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -125.020 Base-Backbone interact. energy: -1.136 local terms energy: -120.772574 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 3.840 (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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -592.481890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.682427 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.576 local terms energy: -162.765268 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -591.596700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.790375 (E_RNA) where: Base-Base interactions energy: -434.757 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.000 local terms energy: -157.032463 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -544.931125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003700 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -151.868 Base-Backbone interact. energy: 2.488 local terms energy: -149.384735 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -538.116129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.116129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.309471 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -149.522 Base-Backbone interact. energy: 2.617 local terms energy: -140.590276 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.835 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: 267 Temperature: 1.100000 Total energy: -536.554881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.929177 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -149.902 Base-Backbone interact. energy: 0.576 local terms energy: -141.871379 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -499.047194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.047194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.688756 (E_RNA) where: Base-Base interactions energy: -360.467 where: short stacking energy: -131.731 Base-Backbone interact. energy: 1.098 local terms energy: -146.319906 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -502.798238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.798238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.671543 (E_RNA) where: Base-Base interactions energy: -368.949 where: short stacking energy: -134.428 Base-Backbone interact. energy: -0.747 local terms energy: -133.975385 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -41.272 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -516.279792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.279792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.575594 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.841 local terms energy: -136.492820 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -43.422 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: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -489.237203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.237203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.068255 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -137.741 Base-Backbone interact. energy: -1.347 local terms energy: -135.346656 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -448.705400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.705400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.997965 (E_RNA) where: Base-Base interactions energy: -324.564 where: short stacking energy: -115.262 Base-Backbone interact. energy: -0.607 local terms energy: -125.826695 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -592.759162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.759162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999282 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.002 local terms energy: -167.927325 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.970 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: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -584.592195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994350 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.009 local terms energy: -161.605203 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -551.393443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.393443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.904520 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.409 local terms energy: -145.848033 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -533.368232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.368232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.209662 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.078 local terms energy: -143.067232 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.564 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: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -517.100871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.100871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.727622 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -147.014 Base-Backbone interact. energy: 1.170 local terms energy: -139.279786 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.938 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: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -504.137532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.137532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.726801 (E_RNA) where: Base-Base interactions energy: -373.005 where: short stacking energy: -131.977 Base-Backbone interact. energy: 0.768 local terms energy: -132.490093 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -515.062587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.004893 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.664 local terms energy: -132.754060 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -41.637 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -488.730307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.730307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.359079 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.673 local terms energy: -130.080653 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 3.629 (S_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: 268 Temperature: 1.300000 Total energy: -482.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.805927 (E_RNA) where: Base-Base interactions energy: -362.895 where: short stacking energy: -137.087 Base-Backbone interact. energy: -0.240 local terms energy: -121.670680 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -38.996 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: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -466.183786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.183786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.594818 (E_RNA) where: Base-Base interactions energy: -342.461 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.345 local terms energy: -124.788158 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -590.518148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691984 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -167.867 Base-Backbone interact. energy: 0.058 local terms energy: -160.948299 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -593.994370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.994370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.165382 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.041 local terms energy: -162.646077 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -549.489153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.489153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.488224 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -148.222 Base-Backbone interact. energy: -0.145 local terms energy: -154.609253 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -540.291172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841591 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -146.038 Base-Backbone interact. energy: 6.070 local terms energy: -143.037725 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -39.606 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -527.054920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327115 (E_RNA) where: Base-Base interactions energy: -388.801 where: short stacking energy: -136.396 Base-Backbone interact. energy: 6.395 local terms energy: -144.921067 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -519.264612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.264612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.728228 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.082 local terms energy: -135.383630 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -39.964 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -528.032460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.032460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576164 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.576 local terms energy: -144.162643 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -483.416481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.416481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.596321 (E_RNA) where: Base-Base interactions energy: -354.810 where: short stacking energy: -133.727 Base-Backbone interact. energy: -0.136 local terms energy: -132.650542 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -500.757102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.757102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.008280 (E_RNA) where: Base-Base interactions energy: -379.362 where: short stacking energy: -135.234 Base-Backbone interact. energy: 0.358 local terms energy: -124.003679 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -455.914839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.914839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.997645 (E_RNA) where: Base-Base interactions energy: -331.882 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.489 local terms energy: -127.646215 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -589.872476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238664 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -156.305784 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -581.234259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.234259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358002 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.003 local terms energy: -153.221271 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -50.012 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -539.075599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.844733 (E_RNA) where: Base-Base interactions energy: -398.285 where: short stacking energy: -146.267 Base-Backbone interact. energy: 0.769 local terms energy: -142.328491 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -544.684694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.684694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954711 (E_RNA) where: Base-Base interactions energy: -397.492 where: short stacking energy: -141.380 Base-Backbone interact. energy: -0.684 local terms energy: -146.778825 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -523.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.896907 (E_RNA) where: Base-Base interactions energy: -373.792 where: short stacking energy: -139.299 Base-Backbone interact. energy: -1.616 local terms energy: -149.488743 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -515.357138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.357138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.802638 (E_RNA) where: Base-Base interactions energy: -385.719 where: short stacking energy: -139.561 Base-Backbone interact. energy: 6.663 local terms energy: -136.746622 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -38.833 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: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -522.522735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.336786 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -143.044 Base-Backbone interact. energy: 0.169 local terms energy: -138.057521 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -40.021 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: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -494.420620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.420620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.103444 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -137.107 Base-Backbone interact. energy: 0.935 local terms energy: -121.193854 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -475.666550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.666550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.801590 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -130.626 Base-Backbone interact. energy: -0.453 local terms energy: -130.341455 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.499 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -468.947573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.947573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.242956 (E_RNA) where: Base-Base interactions energy: -340.033 where: short stacking energy: -120.116 Base-Backbone interact. energy: 0.931 local terms energy: -132.140219 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -592.991462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403951 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.006 local terms energy: -166.166231 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -582.379922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.426677 (E_RNA) where: Base-Base interactions energy: -423.211 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.002 local terms energy: -159.213875 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -559.637857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077982 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -153.702 Base-Backbone interact. energy: 0.901 local terms energy: -153.682784 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -535.774902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.774902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.774090 (E_RNA) where: Base-Base interactions energy: -392.546 where: short stacking energy: -148.523 Base-Backbone interact. energy: 3.866 local terms energy: -148.094054 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -515.859012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.522234 (E_RNA) where: Base-Base interactions energy: -386.999 where: short stacking energy: -139.055 Base-Backbone interact. energy: -0.757 local terms energy: -131.766595 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -516.464819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.464819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212871 (E_RNA) where: Base-Base interactions energy: -385.446 where: short stacking energy: -149.638 Base-Backbone interact. energy: -1.311 local terms energy: -130.455963 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -512.368675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.368675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.031750 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -139.575 Base-Backbone interact. energy: 0.865 local terms energy: -137.203526 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -476.612603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.612603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.016228 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -135.435 Base-Backbone interact. energy: 1.182 local terms energy: -123.359919 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -474.848040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.848040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.858199 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -128.272 Base-Backbone interact. energy: 1.233 local terms energy: -120.457268 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -493.764745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.764745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140459 (E_RNA) where: Base-Base interactions energy: -365.861 where: short stacking energy: -133.388 Base-Backbone interact. energy: -0.491 local terms energy: -128.788443 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -40.673 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -587.575827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.575827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723287 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.001 local terms energy: -158.171122 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -584.186812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.186812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.450306 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.581 local terms energy: -156.027944 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -544.434162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.434162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066886 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.014 local terms energy: -144.727386 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -539.546782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.546782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.740593 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -143.383 Base-Backbone interact. energy: 0.909 local terms energy: -146.296192 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -41.018 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -519.337936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.337936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.662862 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.512 local terms energy: -131.222230 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -41.236 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: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -528.085521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.085521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.398234 (E_RNA) where: Base-Base interactions energy: -391.250 where: short stacking energy: -143.137 Base-Backbone interact. energy: -0.720 local terms energy: -136.428404 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -509.475446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.475446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.106961 (E_RNA) where: Base-Base interactions energy: -365.476 where: short stacking energy: -142.752 Base-Backbone interact. energy: 2.051 local terms energy: -148.681629 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -40.417 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -493.850748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.850748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.759622 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -134.247 Base-Backbone interact. energy: 2.513 local terms energy: -141.372760 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -479.444367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.663572 (E_RNA) where: Base-Base interactions energy: -351.987 where: short stacking energy: -129.980 Base-Backbone interact. energy: -1.651 local terms energy: -128.025009 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.219 (S_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: 272 Temperature: 1.350000 Total energy: -464.351973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.351973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.128241 (E_RNA) where: Base-Base interactions energy: -336.744 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.632 local terms energy: -131.092857 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -585.649684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.649684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.895470 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.004 local terms energy: -162.788634 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -590.416494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819783 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -164.225427 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -524.131812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.131812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.209914 (E_RNA) where: Base-Base interactions energy: -385.224 where: short stacking energy: -145.946 Base-Backbone interact. energy: 1.419 local terms energy: -141.404841 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -543.046442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679069 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -144.595 Base-Backbone interact. energy: 0.781 local terms energy: -148.510103 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -42.040 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -506.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.896965 (E_RNA) where: Base-Base interactions energy: -378.838 where: short stacking energy: -142.392 Base-Backbone interact. energy: 0.513 local terms energy: -129.571419 where: bonds (distance) C4'-P energy: -11.329 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -523.578840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.578840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.167996 (E_RNA) where: Base-Base interactions energy: -387.730 where: short stacking energy: -146.768 Base-Backbone interact. energy: 2.969 local terms energy: -140.406968 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -42.481 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -516.087344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.087344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259805 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -143.623 Base-Backbone interact. energy: 0.786 local terms energy: -142.604032 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -42.382 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -498.266221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.266221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.637826 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -141.409 Base-Backbone interact. energy: 0.163 local terms energy: -135.360265 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -482.346152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.346152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.186551 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -143.066 Base-Backbone interact. energy: 0.080 local terms energy: -112.398292 where: bonds (distance) C4'-P energy: -6.988 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -43.536 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: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -455.178681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.178681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525164 (E_RNA) where: Base-Base interactions energy: -343.439 where: short stacking energy: -122.317 Base-Backbone interact. energy: -0.725 local terms energy: -113.775709 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -590.464596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763720 (E_RNA) where: Base-Base interactions energy: -435.344 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.002 local terms energy: -155.418153 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.145 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -581.086587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465160 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.007 local terms energy: -160.013493 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -541.089632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.089632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.753423 (E_RNA) where: Base-Base interactions energy: -396.125 where: short stacking energy: -148.704 Base-Backbone interact. energy: 0.256 local terms energy: -145.884625 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -541.148202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.148202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.619670 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -148.348 Base-Backbone interact. energy: 0.618 local terms energy: -147.311214 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -526.284697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.638040 (E_RNA) where: Base-Base interactions energy: -383.230 where: short stacking energy: -148.061 Base-Backbone interact. energy: 0.872 local terms energy: -145.280516 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -513.531302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.531302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.476721 (E_RNA) where: Base-Base interactions energy: -378.743 where: short stacking energy: -132.908 Base-Backbone interact. energy: -1.658 local terms energy: -134.075316 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -40.744 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -514.086433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.086433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.745444 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.676 local terms energy: -133.671370 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -36.483 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -514.730121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.730121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.511562 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -135.506 Base-Backbone interact. energy: 1.252 local terms energy: -129.314228 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -490.841835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.841835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.062541 (E_RNA) where: Base-Base interactions energy: -366.748 where: short stacking energy: -137.122 Base-Backbone interact. energy: 0.010 local terms energy: -125.452806 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -480.323192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.323192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366267 (E_RNA) where: Base-Base interactions energy: -350.164 where: short stacking energy: -119.117 Base-Backbone interact. energy: 2.957 local terms energy: -136.571156 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -590.994478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.281176 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.129 local terms energy: -167.528630 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -560.632459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.883156 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -150.794 Base-Backbone interact. energy: 2.732 local terms energy: -156.589683 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -42.298 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: 275 Temperature: 1.000000 Total energy: -578.559689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775026 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.003 local terms energy: -151.459689 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -534.506818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.506818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.180921 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -143.109 Base-Backbone interact. energy: -1.873 local terms energy: -146.097805 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -520.041160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.295521 (E_RNA) where: Base-Base interactions energy: -373.614 where: short stacking energy: -136.763 Base-Backbone interact. energy: 0.077 local terms energy: -146.758480 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -41.044 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: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -519.529465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.529465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.141605 (E_RNA) where: Base-Base interactions energy: -376.324 where: short stacking energy: -137.794 Base-Backbone interact. energy: 0.665 local terms energy: -146.591771 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -517.516826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.516826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994405 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -142.137 Base-Backbone interact. energy: 1.063 local terms energy: -131.317397 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -486.389475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.389475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047176 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.365 local terms energy: -117.922104 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -35.880 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: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -484.088368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.088368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.731307 (E_RNA) where: Base-Base interactions energy: -364.923 where: short stacking energy: -137.457 Base-Backbone interact. energy: 1.400 local terms energy: -121.208690 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -444.698730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.698730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.207384 (E_RNA) where: Base-Base interactions energy: -318.353 where: short stacking energy: -112.762 Base-Backbone interact. energy: 0.017 local terms energy: -130.329740 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -588.160881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.160881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.222697 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.838216 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -555.186340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.790690 (E_RNA) where: Base-Base interactions energy: -406.428 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.137 local terms energy: -149.225658 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -38.892 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: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -579.419687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432268 (E_RNA) where: Base-Base interactions energy: -429.667 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -149.764301 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -529.029038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555694 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -140.429 Base-Backbone interact. energy: 0.328 local terms energy: -149.019305 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -531.364455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.364455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.158904 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -146.579 Base-Backbone interact. energy: -0.211 local terms energy: -134.327370 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -496.812293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.812293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.667607 (E_RNA) where: Base-Base interactions energy: -375.968 where: short stacking energy: -142.630 Base-Backbone interact. energy: 2.428 local terms energy: -126.376942 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -502.713562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.713562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503642 (E_RNA) where: Base-Base interactions energy: -359.130 where: short stacking energy: -128.622 Base-Backbone interact. energy: -0.324 local terms energy: -144.049886 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -39.903 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -490.363573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.363573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.205075 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -133.130 Base-Backbone interact. energy: 2.668 local terms energy: -124.409235 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -503.927876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.996202 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.085 local terms energy: -133.265389 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -41.747 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -479.702008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.702008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.704951 (E_RNA) where: Base-Base interactions energy: -358.807 where: short stacking energy: -132.495 Base-Backbone interact. energy: 0.673 local terms energy: -125.414427 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -598.236489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.236489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556871 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.042 local terms energy: -162.090495 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -51.031 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: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -585.411107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.411107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557877 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.008 local terms energy: -156.988618 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -558.554831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.554831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.731065 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -143.535 Base-Backbone interact. energy: 1.424 local terms energy: -152.876828 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -530.009047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.451530 (E_RNA) where: Base-Base interactions energy: -398.511 where: short stacking energy: -145.008 Base-Backbone interact. energy: 9.053 local terms energy: -141.370226 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -538.080237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.080237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.281117 (E_RNA) where: Base-Base interactions energy: -393.854 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.216 local terms energy: -147.258756 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -522.255114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.255114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.092192 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -129.451 Base-Backbone interact. energy: -1.145 local terms energy: -149.812599 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -512.206924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.206924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.317251 (E_RNA) where: Base-Base interactions energy: -375.237 where: short stacking energy: -135.744 Base-Backbone interact. energy: -1.255 local terms energy: -136.825789 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.155 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: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -521.522859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.522859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.036635 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -142.477 Base-Backbone interact. energy: 0.019 local terms energy: -139.760498 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -489.690063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.690063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.501574 (E_RNA) where: Base-Base interactions energy: -374.614 where: short stacking energy: -143.374 Base-Backbone interact. energy: 1.107 local terms energy: -117.123669 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -452.305171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.305171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.253305 (E_RNA) where: Base-Base interactions energy: -337.034 where: short stacking energy: -125.104 Base-Backbone interact. energy: 1.639 local terms energy: -120.729291 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -599.231054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.330377 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.002 local terms energy: -162.195748 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -582.000270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.151036 (E_RNA) where: Base-Base interactions energy: -424.362 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.028 local terms energy: -157.760923 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -559.169719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.169719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723760 (E_RNA) where: Base-Base interactions energy: -416.259 where: short stacking energy: -153.831 Base-Backbone interact. energy: 0.380 local terms energy: -143.844503 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -527.464526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.464526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.775791 (E_RNA) where: Base-Base interactions energy: -385.209 where: short stacking energy: -143.478 Base-Backbone interact. energy: 0.342 local terms energy: -144.728070 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -520.005190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.005190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.570608 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.981 local terms energy: -139.154441 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -39.659 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -514.005284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.005284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.185377 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.157 local terms energy: -135.779176 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -520.902566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.520151 (E_RNA) where: Base-Base interactions energy: -377.115 where: short stacking energy: -146.762 Base-Backbone interact. energy: 1.371 local terms energy: -145.775642 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -40.219 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: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -508.105871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.105871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.615420 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -140.299 Base-Backbone interact. energy: 0.057 local terms energy: -130.222777 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -492.520546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.520546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.163559 (E_RNA) where: Base-Base interactions energy: -364.378 where: short stacking energy: -133.117 Base-Backbone interact. energy: -1.053 local terms energy: -130.825950 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -477.143842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.377142 (E_RNA) where: Base-Base interactions energy: -355.994 where: short stacking energy: -130.578 Base-Backbone interact. energy: -0.092 local terms energy: -123.290728 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -37.202 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -593.209404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.209404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582013 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.041 local terms energy: -161.306514 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -50.109 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: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -580.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899071 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -166.254 Base-Backbone interact. energy: 0.911 local terms energy: -158.646355 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -546.355426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.355426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759137 (E_RNA) where: Base-Base interactions energy: -406.886 where: short stacking energy: -148.782 Base-Backbone interact. energy: 2.922 local terms energy: -142.795102 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -40.718 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: 279 Temperature: 1.050000 Total energy: -519.755775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.755775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017251 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -143.297 Base-Backbone interact. energy: 1.376 local terms energy: -134.385701 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -525.905876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.905876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.370123 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -140.936 Base-Backbone interact. energy: -0.237 local terms energy: -140.759193 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -512.181850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.181850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.906302 (E_RNA) where: Base-Base interactions energy: -396.436 where: short stacking energy: -144.758 Base-Backbone interact. energy: 5.658 local terms energy: -123.746979 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -497.250864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.250864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.041516 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -140.033 Base-Backbone interact. energy: 0.592 local terms energy: -137.169651 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -502.025026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.025026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.886171 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.075 local terms energy: -125.920017 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -476.524809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.524809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.006511 (E_RNA) where: Base-Base interactions energy: -356.274 where: short stacking energy: -131.428 Base-Backbone interact. energy: 7.786 local terms energy: -129.864322 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -460.975489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.975489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.968548 (E_RNA) where: Base-Base interactions energy: -341.178 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.244 local terms energy: -120.546885 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -36.612 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: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -590.443518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.443518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635635 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -159.099734 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -587.252955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.252955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.781809 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -163.205 Base-Backbone interact. energy: 2.605 local terms energy: -170.851277 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -30.113 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -552.581682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125867 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -146.577 Base-Backbone interact. energy: 0.957 local terms energy: -152.286779 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -533.890692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.890692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.245664 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.618 local terms energy: -148.882104 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -517.900937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.900937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.109845 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.755 local terms energy: -143.320670 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -504.776112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.776112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.275087 (E_RNA) where: Base-Base interactions energy: -383.187 where: short stacking energy: -142.503 Base-Backbone interact. energy: 2.124 local terms energy: -125.150116 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -509.018836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.018836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.547344 (E_RNA) where: Base-Base interactions energy: -376.453 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.314 local terms energy: -132.780456 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.258 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -499.036015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752917 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -130.330 Base-Backbone interact. energy: -1.110 local terms energy: -132.232091 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -464.414519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.414519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.703414 (E_RNA) where: Base-Base interactions energy: -348.661 where: short stacking energy: -121.033 Base-Backbone interact. energy: -2.212 local terms energy: -116.830435 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -467.074478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.074478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.154500 (E_RNA) where: Base-Base interactions energy: -353.105 where: short stacking energy: -140.741 Base-Backbone interact. energy: -1.578 local terms energy: -116.472035 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -604.731809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.758620 (E_RNA) where: Base-Base interactions energy: -435.373 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.002 local terms energy: -170.538006 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -568.470219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.986171 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -149.705 Base-Backbone interact. energy: 3.760 local terms energy: -159.534650 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -40.794 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: 281 Temperature: 1.000000 Total energy: -579.506902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.685737 (E_RNA) where: Base-Base interactions energy: -419.854 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.002 local terms energy: -159.829417 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.331 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: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -529.840876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.840876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.223913 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -142.285 Base-Backbone interact. energy: 0.378 local terms energy: -141.104062 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -42.868 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: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -534.666419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.666419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347522 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.288 local terms energy: -148.145224 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -530.904047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.904047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446095 (E_RNA) where: Base-Base interactions energy: -390.333 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.131 local terms energy: -140.982338 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -497.027876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.027876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.970667 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -140.676 Base-Backbone interact. energy: 1.149 local terms energy: -123.773295 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -477.047761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.047761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.173570 (E_RNA) where: Base-Base interactions energy: -351.757 where: short stacking energy: -130.681 Base-Backbone interact. energy: 0.103 local terms energy: -128.519510 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -34.430 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: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -485.171342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.171342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.249158 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -135.520 Base-Backbone interact. energy: 1.609 local terms energy: -124.830359 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -464.876199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.876199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.959625 (E_RNA) where: Base-Base interactions energy: -353.443 where: short stacking energy: -129.371 Base-Backbone interact. energy: -0.139 local terms energy: -112.377534 where: bonds (distance) C4'-P energy: -7.318 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -40.777 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: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -597.605723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.605723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802347 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.041 local terms energy: -166.719001 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.222 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -562.013549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.013549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.629645 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -152.612 Base-Backbone interact. energy: 2.093 local terms energy: -151.449400 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -583.303404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.949965 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.219 local terms energy: -164.493843 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -533.697191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.697191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.835486 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -145.518 Base-Backbone interact. energy: 1.811 local terms energy: -139.053098 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -536.206017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.206017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.820837 (E_RNA) where: Base-Base interactions energy: -401.718 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.110 local terms energy: -134.993313 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -41.374 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: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -527.104842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.104842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.238886 (E_RNA) where: Base-Base interactions energy: -393.939 where: short stacking energy: -140.513 Base-Backbone interact. energy: 4.300 local terms energy: -137.599857 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.887 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -507.279933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.279933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.708051 (E_RNA) where: Base-Base interactions energy: -381.228 where: short stacking energy: -133.567 Base-Backbone interact. energy: 4.404 local terms energy: -130.884428 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -39.588 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: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -474.653158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.653158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.397565 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -126.680 Base-Backbone interact. energy: 1.568 local terms energy: -136.351382 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -38.819 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -468.351377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.351377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.516464 (E_RNA) where: Base-Base interactions energy: -354.734 where: short stacking energy: -127.506 Base-Backbone interact. energy: 2.493 local terms energy: -118.274763 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -36.824 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -485.309760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.309760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.393971 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -131.478 Base-Backbone interact. energy: 2.594 local terms energy: -140.283673 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -596.592278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.779838 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.002 local terms energy: -164.358180 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.484 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -587.950522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.159490 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.042 local terms energy: -160.541892 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -553.479608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.892012 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -146.027 Base-Backbone interact. energy: 0.548 local terms energy: -145.263845 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -551.875377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581324 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -151.674 Base-Backbone interact. energy: 1.285 local terms energy: -149.327070 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -38.964 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: 283 Temperature: 1.100000 Total energy: -518.002371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.002371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.613988 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -133.929 Base-Backbone interact. energy: -1.310 local terms energy: -144.544936 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -526.006939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.006939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.295771 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -145.649 Base-Backbone interact. energy: 0.583 local terms energy: -139.863421 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -40.342 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -491.057084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.057084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.781710 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -133.157 Base-Backbone interact. energy: 0.021 local terms energy: -117.554344 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -490.522599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.747947 (E_RNA) where: Base-Base interactions energy: -377.358 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.535 local terms energy: -116.927713 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -475.769651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.769651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.436335 (E_RNA) where: Base-Base interactions energy: -356.394 where: short stacking energy: -125.249 Base-Backbone interact. energy: -1.213 local terms energy: -118.829834 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -35.487 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -469.945382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.945382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.445100 (E_RNA) where: Base-Base interactions energy: -349.535 where: short stacking energy: -133.989 Base-Backbone interact. energy: -0.523 local terms energy: -123.414515 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 3.500 (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: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -592.446397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.974438 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.002 local terms energy: -165.578011 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -585.246311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387046 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.361 local terms energy: -164.653230 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -544.420032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.420032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.315526 (E_RNA) where: Base-Base interactions energy: -403.012 where: short stacking energy: -146.606 Base-Backbone interact. energy: 0.621 local terms energy: -142.924703 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -40.545 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: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -545.396055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.623176 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -154.872 Base-Backbone interact. energy: 0.749 local terms energy: -138.244081 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -41.679 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: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -533.584020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.584020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798462 (E_RNA) where: Base-Base interactions energy: -409.086 where: short stacking energy: -142.035 Base-Backbone interact. energy: 0.721 local terms energy: -125.433403 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -36.312 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -529.915190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490541 (E_RNA) where: Base-Base interactions energy: -383.526 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.090 local terms energy: -146.874704 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -510.710314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.710314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003765 (E_RNA) where: Base-Base interactions energy: -375.420 where: short stacking energy: -143.146 Base-Backbone interact. energy: 2.591 local terms energy: -141.099278 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -479.124549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.124549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.794533 (E_RNA) where: Base-Base interactions energy: -366.950 where: short stacking energy: -130.434 Base-Backbone interact. energy: 1.005 local terms energy: -114.849059 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -486.084589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.084589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.530386 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -128.722 Base-Backbone interact. energy: 0.689 local terms energy: -123.049052 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -463.092487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.092487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.570477 (E_RNA) where: Base-Base interactions energy: -328.547 where: short stacking energy: -124.165 Base-Backbone interact. energy: 1.090 local terms energy: -141.113398 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -595.401254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.978984 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.001 local terms energy: -160.704123 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.057 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: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -584.112503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257021 (E_RNA) where: Base-Base interactions energy: -430.310 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.041 local terms energy: -153.905784 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -544.423764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572096 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -147.562 Base-Backbone interact. energy: 2.368 local terms energy: -138.371896 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -42.558 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -545.946873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.314384 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -141.222 Base-Backbone interact. energy: 1.104 local terms energy: -148.172977 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -534.251896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820456 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -150.144 Base-Backbone interact. energy: 1.171 local terms energy: -131.675876 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -508.513031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.513031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.330539 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -134.912 Base-Backbone interact. energy: 0.933 local terms energy: -142.077469 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -514.496820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.496820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.724421 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -138.904 Base-Backbone interact. energy: 0.402 local terms energy: -133.873300 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -516.323862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.323862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.047826 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -145.564 Base-Backbone interact. energy: 1.575 local terms energy: -137.389819 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -480.962336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.962336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.021701 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -133.733 Base-Backbone interact. energy: -0.404 local terms energy: -118.606509 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -34.206 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: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -464.264235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.264235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.124476 (E_RNA) where: Base-Base interactions energy: -352.128 where: short stacking energy: -131.005 Base-Backbone interact. energy: 3.049 local terms energy: -118.045088 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -589.792282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.099883 (E_RNA) where: Base-Base interactions energy: -430.393 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.001 local terms energy: -159.706073 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -583.144294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462840 (E_RNA) where: Base-Base interactions energy: -419.285 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.000 local terms energy: -164.177899 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -51.766 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -550.931659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.931659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454054 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -143.495 Base-Backbone interact. energy: -1.050 local terms energy: -146.131611 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -41.095 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: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -533.797123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.372961 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -146.638 Base-Backbone interact. energy: 2.113 local terms energy: -139.723329 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -41.299 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -526.710931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.710931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227092 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -141.344 Base-Backbone interact. energy: 0.532 local terms energy: -139.955909 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -509.870919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.234954 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -147.477 Base-Backbone interact. energy: 9.377 local terms energy: -129.719281 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -511.230589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.230589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.327996 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -141.471 Base-Backbone interact. energy: 1.381 local terms energy: -142.653383 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -494.380944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.962669 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -128.191 Base-Backbone interact. energy: -0.493 local terms energy: -131.310603 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -468.684201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.684201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.546079 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -125.136 Base-Backbone interact. energy: -1.035 local terms energy: -120.058751 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -470.930047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.930047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.774612 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -131.713 Base-Backbone interact. energy: 0.349 local terms energy: -120.929004 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -592.302303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.302303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755762 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.001 local terms energy: -162.459034 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -596.774231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.774231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.034895 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -169.971 Base-Backbone interact. energy: -0.001 local terms energy: -168.475279 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -553.044440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087386 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -151.991 Base-Backbone interact. energy: 0.684 local terms energy: -157.130978 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -43.076 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -552.914281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.227580 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -149.769 Base-Backbone interact. energy: -1.024 local terms energy: -144.097048 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -533.165034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.165034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.072600 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.069 local terms energy: -139.906800 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -41.329 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: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -536.614231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.614231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.862850 (E_RNA) where: Base-Base interactions energy: -393.383 where: short stacking energy: -140.516 Base-Backbone interact. energy: 0.613 local terms energy: -145.079268 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -510.994978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.994978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.161494 (E_RNA) where: Base-Base interactions energy: -375.115 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.076 local terms energy: -135.970106 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -38.787 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -491.621481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.325833 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -138.435 Base-Backbone interact. energy: -1.570 local terms energy: -131.860593 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.989 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -470.866992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.866992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.350541 (E_RNA) where: Base-Base interactions energy: -355.930 where: short stacking energy: -128.188 Base-Backbone interact. energy: -0.326 local terms energy: -115.093680 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -36.661 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: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -469.327232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.327232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.171185 (E_RNA) where: Base-Base interactions energy: -358.750 where: short stacking energy: -132.429 Base-Backbone interact. energy: 0.181 local terms energy: -112.602272 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 1.844 (S_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: 288 Temperature: 0.900000 Total energy: -596.292812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.563650 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.002 local terms energy: -168.193738 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -591.325548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.325548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.098723 (E_RNA) where: Base-Base interactions energy: -430.803 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.044 local terms energy: -162.401542 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -563.215923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.215923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569806 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -161.532 Base-Backbone interact. energy: 3.018 local terms energy: -147.945554 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -540.046977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.722426 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -147.640 Base-Backbone interact. energy: 2.647 local terms energy: -147.068498 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -41.081 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: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -555.062298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.062298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155028 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -148.336 Base-Backbone interact. energy: 0.234 local terms energy: -149.587246 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -41.111 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: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -527.276273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.053891 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -142.719 Base-Backbone interact. energy: 1.295 local terms energy: -132.321821 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -506.145807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.145807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.868414 (E_RNA) where: Base-Base interactions energy: -382.508 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.829 local terms energy: -124.844937 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -496.389222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.174697 (E_RNA) where: Base-Base interactions energy: -375.400 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.332 local terms energy: -121.442995 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -476.318905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.318905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.986966 (E_RNA) where: Base-Base interactions energy: -364.318 where: short stacking energy: -133.371 Base-Backbone interact. energy: 0.631 local terms energy: -117.300423 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -456.909027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.909027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.307494 (E_RNA) where: Base-Base interactions energy: -326.431 where: short stacking energy: -120.139 Base-Backbone interact. energy: 0.660 local terms energy: -132.537011 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -599.705035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907937 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.000 local terms energy: -168.324419 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -601.577365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.014672 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.003 local terms energy: -173.767273 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -545.671990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161389 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -149.667 Base-Backbone interact. energy: 0.235 local terms energy: -141.358243 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -536.928840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.649440 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -144.692 Base-Backbone interact. energy: 0.994 local terms energy: -148.955770 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -537.010072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.010072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674722 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -141.801 Base-Backbone interact. energy: 4.717 local terms energy: -150.499090 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -527.583321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.583321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.309863 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -143.453 Base-Backbone interact. energy: 1.353 local terms energy: -145.788479 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -494.542360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.719756 (E_RNA) where: Base-Base interactions energy: -356.561 where: short stacking energy: -137.433 Base-Backbone interact. energy: -0.254 local terms energy: -138.904659 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -40.490 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: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -485.836337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.836337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.660528 (E_RNA) where: Base-Base interactions energy: -354.617 where: short stacking energy: -128.019 Base-Backbone interact. energy: -1.254 local terms energy: -132.788885 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -487.855816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.503336 (E_RNA) where: Base-Base interactions energy: -369.212 where: short stacking energy: -140.790 Base-Backbone interact. energy: 1.513 local terms energy: -120.804206 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -469.774161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.041336 (E_RNA) where: Base-Base interactions energy: -338.600 where: short stacking energy: -128.080 Base-Backbone interact. energy: -0.643 local terms energy: -136.797866 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -38.927 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: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -592.808473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.808473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.201548 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.001 local terms energy: -161.268279 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.703 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -592.971889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.971889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.108037 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.238 local terms energy: -165.889131 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -549.462966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.534124 (E_RNA) where: Base-Base interactions energy: -407.844 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.224 local terms energy: -141.466264 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -528.534697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.534697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.605191 (E_RNA) where: Base-Base interactions energy: -381.179 where: short stacking energy: -138.745 Base-Backbone interact. energy: 0.319 local terms energy: -148.745090 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -38.993 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -526.124947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.124947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.640677 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.135 local terms energy: -144.234753 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -529.316681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.316681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222022 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -141.324 Base-Backbone interact. energy: 1.486 local terms energy: -146.964546 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -498.864929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.864929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700579 (E_RNA) where: Base-Base interactions energy: -377.022 where: short stacking energy: -138.294 Base-Backbone interact. energy: -1.594 local terms energy: -123.229657 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -489.596558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.596558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.057731 (E_RNA) where: Base-Base interactions energy: -367.213 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.308 local terms energy: -123.560705 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -482.049939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.049939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.363252 (E_RNA) where: Base-Base interactions energy: -348.077 where: short stacking energy: -125.812 Base-Backbone interact. energy: -1.217 local terms energy: -136.068939 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -485.287879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.287879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.537065 (E_RNA) where: Base-Base interactions energy: -360.151 where: short stacking energy: -128.124 Base-Backbone interact. energy: 0.734 local terms energy: -127.120779 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -40.462 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -589.002132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101597 (E_RNA) where: Base-Base interactions energy: -427.718 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.243 local terms energy: -161.140618 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.367 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: 291 Temperature: 0.950000 Total energy: -581.677240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957939 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.750 local terms energy: -156.525969 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -545.802626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432302 (E_RNA) where: Base-Base interactions energy: -402.027 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.591 local terms energy: -143.814319 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -528.741320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.741320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.445867 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.479 local terms energy: -139.550858 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -528.164566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.164566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541329 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -145.971 Base-Backbone interact. energy: -0.191 local terms energy: -136.467748 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -42.337 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -513.345003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.345003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108943 (E_RNA) where: Base-Base interactions energy: -375.524 where: short stacking energy: -142.204 Base-Backbone interact. energy: -1.042 local terms energy: -137.542806 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -512.654686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.646217 (E_RNA) where: Base-Base interactions energy: -383.273 where: short stacking energy: -136.787 Base-Backbone interact. energy: 3.087 local terms energy: -135.532761 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -496.778642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.778642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845693 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.256 local terms energy: -125.465292 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 6.067 (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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -461.378545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.378545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.561855 (E_RNA) where: Base-Base interactions energy: -328.036 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.007 local terms energy: -139.261263 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -493.417716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.417716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.092140 (E_RNA) where: Base-Base interactions energy: -370.907 where: short stacking energy: -138.093 Base-Backbone interact. energy: 3.196 local terms energy: -126.815843 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -585.489070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576349 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.044 local terms energy: -159.964307 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -581.134404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.435206 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.003 local terms energy: -162.804478 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -544.458572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.458572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.536784 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.795 local terms energy: -146.242752 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -532.100565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.100565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.523802 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -147.304 Base-Backbone interact. energy: 1.357 local terms energy: -147.380442 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -520.705283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.705283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.611246 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -142.098 Base-Backbone interact. energy: 1.459 local terms energy: -144.900238 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -528.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.283830 (E_RNA) where: Base-Base interactions energy: -386.338 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.627 local terms energy: -142.317969 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -520.056406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.747632 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -139.557 Base-Backbone interact. energy: 0.056 local terms energy: -138.951528 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.457 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -509.155316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.532443 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -140.481 Base-Backbone interact. energy: 4.540 local terms energy: -140.862555 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -482.524561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.524561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429633 (E_RNA) where: Base-Base interactions energy: -378.292 where: short stacking energy: -137.827 Base-Backbone interact. energy: 5.314 local terms energy: -110.452351 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -37.080 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: 292 Temperature: 1.350000 Total energy: -443.314471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.314471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.518347 (E_RNA) where: Base-Base interactions energy: -332.471 where: short stacking energy: -129.538 Base-Backbone interact. energy: -0.864 local terms energy: -119.126753 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -589.283674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.283674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.959650 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.282 local terms energy: -169.582975 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -578.522715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.707113 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.002 local terms energy: -165.684428 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -550.718814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.718814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550764 (E_RNA) where: Base-Base interactions energy: -394.971 where: short stacking energy: -145.230 Base-Backbone interact. energy: 1.331 local terms energy: -157.911204 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -41.235 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -524.950026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.950026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.660553 (E_RNA) where: Base-Base interactions energy: -384.480 where: short stacking energy: -136.563 Base-Backbone interact. energy: -0.587 local terms energy: -140.680086 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -523.083263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.083263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.661366 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -146.365 Base-Backbone interact. energy: -0.566 local terms energy: -133.465499 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -526.966343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.966343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.476084 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -141.279 Base-Backbone interact. energy: 0.888 local terms energy: -144.395541 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -510.354152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.354152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.124996 (E_RNA) where: Base-Base interactions energy: -378.291 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.384 local terms energy: -132.450057 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.599 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: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -492.548524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.548524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.868297 (E_RNA) where: Base-Base interactions energy: -355.820 where: short stacking energy: -131.012 Base-Backbone interact. energy: 0.327 local terms energy: -138.375300 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -40.604 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -501.918388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.918388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436535 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -140.966 Base-Backbone interact. energy: 1.232 local terms energy: -126.171209 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -441.166964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.166964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.380510 (E_RNA) where: Base-Base interactions energy: -315.764 where: short stacking energy: -120.637 Base-Backbone interact. energy: 0.147 local terms energy: -129.791903 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 4.214 (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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -590.552762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698948 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.002 local terms energy: -159.057639 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -585.480564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.713139 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.004 local terms energy: -169.837635 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -555.573166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082374 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.512 local terms energy: -147.194548 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -520.243651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.590290 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -138.445 Base-Backbone interact. energy: -0.799 local terms energy: -145.681691 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -516.135520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.135520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.663106 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -132.293 Base-Backbone interact. energy: 1.323 local terms energy: -137.124186 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -38.230 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: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -533.531901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978578 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.161 local terms energy: -137.184232 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -505.117938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.117938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.259605 (E_RNA) where: Base-Base interactions energy: -368.743 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.598 local terms energy: -136.919003 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -511.462016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.462016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.645396 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -141.255 Base-Backbone interact. energy: -0.833 local terms energy: -126.502068 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -491.900032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.629415 (E_RNA) where: Base-Base interactions energy: -368.067 where: short stacking energy: -143.562 Base-Backbone interact. energy: 1.545 local terms energy: -127.107464 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -453.199366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.199366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.817007 (E_RNA) where: Base-Base interactions energy: -336.859 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.630 local terms energy: -120.123653 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -587.334771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.760200 (E_RNA) where: Base-Base interactions energy: -424.790 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.012 local terms energy: -162.957996 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -581.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.463800 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.302 local terms energy: -154.250751 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -552.921223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.921223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.173696 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -149.908 Base-Backbone interact. energy: 0.487 local terms energy: -145.986600 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -526.403825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.403825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054663 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -146.282 Base-Backbone interact. energy: 0.193 local terms energy: -131.388911 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -509.916194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.916194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.653721 (E_RNA) where: Base-Base interactions energy: -385.572 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.498 local terms energy: -130.583285 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -537.893730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.893730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493182 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.184 local terms energy: -151.821978 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -526.024970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.024970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.650168 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -151.222 Base-Backbone interact. energy: 0.204 local terms energy: -121.749580 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -508.771217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.771217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.402555 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -141.579 Base-Backbone interact. energy: 1.083 local terms energy: -130.821416 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -492.400772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.627790 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -137.921 Base-Backbone interact. energy: 0.355 local terms energy: -122.905156 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -37.014 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: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -451.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.763961 (E_RNA) where: Base-Base interactions energy: -336.085 where: short stacking energy: -115.502 Base-Backbone interact. energy: 1.673 local terms energy: -121.357037 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -592.991725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.353934 (E_RNA) where: Base-Base interactions energy: -433.451 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.003 local terms energy: -161.597974 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -596.338570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536786 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.011 local terms energy: -171.381324 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -548.245154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.245154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.467519 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -146.307 Base-Backbone interact. energy: 3.130 local terms energy: -151.042025 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -41.262 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -528.890753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.890753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.002867 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.621 local terms energy: -140.146333 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -528.330034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.330034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678316 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -149.172 Base-Backbone interact. energy: 1.773 local terms energy: -135.354575 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -42.686 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -510.595509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.595509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154068 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -145.663 Base-Backbone interact. energy: 3.176 local terms energy: -138.589566 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.691 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -516.599456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.599456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138108 (E_RNA) where: Base-Base interactions energy: -372.143 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.088 local terms energy: -144.907110 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -41.009 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -481.929864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.929864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.905677 (E_RNA) where: Base-Base interactions energy: -347.978 where: short stacking energy: -123.671 Base-Backbone interact. energy: 0.520 local terms energy: -136.447358 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -493.757021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.757021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.757016 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -136.919 Base-Backbone interact. energy: 2.259 local terms energy: -120.980784 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -444.880767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.880767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.680570 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -121.213 Base-Backbone interact. energy: -1.382 local terms energy: -116.044151 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -590.102300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322768 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.005 local terms energy: -165.847630 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -599.622262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.815649 (E_RNA) where: Base-Base interactions energy: -428.789 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.005 local terms energy: -171.021697 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -554.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068637 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.409 local terms energy: -154.608115 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -42.379 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -540.756744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.178511 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -159.228 Base-Backbone interact. energy: 1.695 local terms energy: -141.516849 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -43.787 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -529.405382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.405382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.715676 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -147.955 Base-Backbone interact. energy: -0.335 local terms energy: -136.619384 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -532.696082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.696082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.307831 (E_RNA) where: Base-Base interactions energy: -401.041 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.193 local terms energy: -132.073895 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -42.572 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -495.508765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.508765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.224839 (E_RNA) where: Base-Base interactions energy: -367.091 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.132 local terms energy: -129.002545 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -38.872 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: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -512.879207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.832169 (E_RNA) where: Base-Base interactions energy: -373.631 where: short stacking energy: -140.189 Base-Backbone interact. energy: 0.835 local terms energy: -141.035703 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -490.308188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.092451 (E_RNA) where: Base-Base interactions energy: -358.045 where: short stacking energy: -127.662 Base-Backbone interact. energy: 4.437 local terms energy: -137.484798 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.002 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -459.342357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.342357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.532772 (E_RNA) where: Base-Base interactions energy: -329.811 where: short stacking energy: -123.375 Base-Backbone interact. energy: 1.091 local terms energy: -132.812624 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -589.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.629860 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.175 local terms energy: -158.803347 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -595.356026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.356026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907610 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.575 local terms energy: -170.304419 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -559.967169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.247522 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.064 local terms energy: -153.691435 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -41.458 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -543.640224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.640224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.087528 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.232 local terms energy: -147.900575 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -43.090 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: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -520.342825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.342825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288913 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -144.443 Base-Backbone interact. energy: 0.007 local terms energy: -137.943397 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -531.565339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.565339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.255181 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.295 local terms energy: -134.068750 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -40.909 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -514.378393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.378393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.713667 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.027 local terms energy: -130.234813 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -37.913 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -509.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.461335 (E_RNA) where: Base-Base interactions energy: -369.391 where: short stacking energy: -139.668 Base-Backbone interact. energy: 0.817 local terms energy: -141.887116 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -487.181218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.181218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068690 (E_RNA) where: Base-Base interactions energy: -364.040 where: short stacking energy: -131.702 Base-Backbone interact. energy: 0.847 local terms energy: -126.875806 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -39.337 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -479.078262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.187890 (E_RNA) where: Base-Base interactions energy: -353.869 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.492 local terms energy: -125.826514 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -37.333 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: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -596.221247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.221247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426261 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.030 local terms energy: -168.393242 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -553.774438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.169324 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -159.458 Base-Backbone interact. energy: -0.044 local terms energy: -148.927246 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -43.816 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: 299 Temperature: 1.000000 Total energy: -584.532433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678029 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -166.735 Base-Backbone interact. energy: -0.001 local terms energy: -155.244286 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -547.987321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.987321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256612 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -153.401 Base-Backbone interact. energy: -1.499 local terms energy: -137.449143 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -531.878477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.878477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.799754 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -145.529 Base-Backbone interact. energy: 0.806 local terms energy: -149.815055 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -521.226021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.226021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757174 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.313 local terms energy: -140.038774 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 4.531 (S_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: 299 Temperature: 1.200000 Total energy: -512.762847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347019 (E_RNA) where: Base-Base interactions energy: -387.460 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.196 local terms energy: -125.690816 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -494.890231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.890231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.486769 (E_RNA) where: Base-Base interactions energy: -360.194 where: short stacking energy: -129.820 Base-Backbone interact. energy: -0.863 local terms energy: -134.429495 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -477.980454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.980454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.480314 (E_RNA) where: Base-Base interactions energy: -345.310 where: short stacking energy: -131.216 Base-Backbone interact. energy: -1.521 local terms energy: -136.649296 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -456.616721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.616721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.445906 (E_RNA) where: Base-Base interactions energy: -341.736 where: short stacking energy: -126.927 Base-Backbone interact. energy: 0.052 local terms energy: -117.833564 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -595.668808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.668808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777646 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.044 local terms energy: -164.757855 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.727 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: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -555.438245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.438245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703018 (E_RNA) where: Base-Base interactions energy: -402.909 where: short stacking energy: -148.608 Base-Backbone interact. energy: 0.560 local terms energy: -153.354601 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -45.017 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -578.648574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955343 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.694033 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -547.378326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.378326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752361 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -146.722 Base-Backbone interact. energy: 1.455 local terms energy: -154.220524 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -528.835529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.835529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214818 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -144.384 Base-Backbone interact. energy: 1.628 local terms energy: -142.070174 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -41.401 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -520.503108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.503108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900018 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -141.750 Base-Backbone interact. energy: 2.514 local terms energy: -145.981431 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -510.968908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.968908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135745 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.472 local terms energy: -137.465333 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -498.970397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.970397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.830631 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -142.894 Base-Backbone interact. energy: 0.522 local terms energy: -124.046971 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -472.747170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.349468 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -129.574 Base-Backbone interact. energy: -1.759 local terms energy: -120.105372 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -35.737 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: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -472.993587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.203549 (E_RNA) where: Base-Base interactions energy: -352.532 where: short stacking energy: -127.090 Base-Backbone interact. energy: 1.489 local terms energy: -126.159921 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -589.112599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.112599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.356846 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -168.573 Base-Backbone interact. energy: -0.001 local terms energy: -163.951425 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -590.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.373623 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.002 local terms energy: -158.691022 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -549.542913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.838202 (E_RNA) where: Base-Base interactions energy: -408.301 where: short stacking energy: -149.355 Base-Backbone interact. energy: -0.052 local terms energy: -141.485281 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -543.951439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380894 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -141.949 Base-Backbone interact. energy: 0.303 local terms energy: -152.884410 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -40.745 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -533.968072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.968072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325297 (E_RNA) where: Base-Base interactions energy: -390.507 where: short stacking energy: -145.884 Base-Backbone interact. energy: 0.693 local terms energy: -144.510979 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -42.033 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -528.647103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.647103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.656488 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.419 local terms energy: -146.248132 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -509.651591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.651591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.755719 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -135.174 Base-Backbone interact. energy: 3.168 local terms energy: -135.651678 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -36.358 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -494.273316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.819595 (E_RNA) where: Base-Base interactions energy: -364.676 where: short stacking energy: -133.720 Base-Backbone interact. energy: 1.959 local terms energy: -133.103072 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -514.932518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.932518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.151679 (E_RNA) where: Base-Base interactions energy: -371.423 where: short stacking energy: -139.070 Base-Backbone interact. energy: 0.619 local terms energy: -145.348327 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -481.002456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.002456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.374361 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.024 local terms energy: -122.406323 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -34.549 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: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -595.289251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.289251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519400 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.013 local terms energy: -171.978826 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -601.913013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.075684 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -169.134 Base-Backbone interact. energy: -0.000 local terms energy: -167.554076 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.675 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -554.446688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.446688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772809 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -152.010 Base-Backbone interact. energy: 0.147 local terms energy: -147.375803 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -535.659007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.831095 (E_RNA) where: Base-Base interactions energy: -393.061 where: short stacking energy: -145.410 Base-Backbone interact. energy: -1.010 local terms energy: -141.760440 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -39.878 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: 302 Temperature: 1.100000 Total energy: -535.437494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069604 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.637 local terms energy: -139.783388 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -40.836 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -506.400211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.400211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.621226 (E_RNA) where: Base-Base interactions energy: -369.320 where: short stacking energy: -141.676 Base-Backbone interact. energy: 1.342 local terms energy: -143.462960 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -516.007412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.007412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.091184 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -135.548 Base-Backbone interact. energy: -0.763 local terms energy: -148.793821 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -504.003861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.003861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.741143 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.483 local terms energy: -123.495117 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -483.270146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.270146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993784 (E_RNA) where: Base-Base interactions energy: -359.616 where: short stacking energy: -132.169 Base-Backbone interact. energy: -0.019 local terms energy: -124.359510 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -40.086 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -459.713795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.713795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.870156 (E_RNA) where: Base-Base interactions energy: -337.558 where: short stacking energy: -124.995 Base-Backbone interact. energy: -0.618 local terms energy: -124.694210 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -595.638026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.638026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.830885 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.001 local terms energy: -165.894474 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -590.192036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.192036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378756 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.002 local terms energy: -170.371253 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -547.037388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.037388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.498439 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.369 local terms energy: -151.871498 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -546.080329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154380 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -139.287 Base-Backbone interact. energy: 0.662 local terms energy: -155.075799 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -516.777240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.198443 (E_RNA) where: Base-Base interactions energy: -387.723 where: short stacking energy: -143.344 Base-Backbone interact. energy: -1.102 local terms energy: -130.373208 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -514.749881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.749881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.143314 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -139.022 Base-Backbone interact. energy: -1.448 local terms energy: -139.985078 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -505.235458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.235458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.316369 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.169 local terms energy: -146.864064 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 5.081 (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: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -504.522805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.194310 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.056 local terms energy: -118.959588 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -480.758569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.758569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.948199 (E_RNA) where: Base-Base interactions energy: -356.759 where: short stacking energy: -129.994 Base-Backbone interact. energy: -0.486 local terms energy: -128.934320 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -440.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.482293 (E_RNA) where: Base-Base interactions energy: -326.068 where: short stacking energy: -119.530 Base-Backbone interact. energy: 0.799 local terms energy: -119.213808 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -599.147061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.147061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410249 (E_RNA) where: Base-Base interactions energy: -427.289 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.175 local terms energy: -171.946386 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -583.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.934721 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.345830 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -551.397119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494888 (E_RNA) where: Base-Base interactions energy: -406.198 where: short stacking energy: -143.502 Base-Backbone interact. energy: -1.267 local terms energy: -146.214928 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -536.410066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.410066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.534482 (E_RNA) where: Base-Base interactions energy: -395.599 where: short stacking energy: -149.517 Base-Backbone interact. energy: 0.884 local terms energy: -142.819019 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.052 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: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -522.762238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.243302 (E_RNA) where: Base-Base interactions energy: -390.829 where: short stacking energy: -143.167 Base-Backbone interact. energy: 0.539 local terms energy: -133.294615 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -504.835644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.691263 (E_RNA) where: Base-Base interactions energy: -375.315 where: short stacking energy: -144.608 Base-Backbone interact. energy: 2.930 local terms energy: -133.306165 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.364688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.364688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826321 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -151.333 Base-Backbone interact. energy: -0.144 local terms energy: -127.397248 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -48.480 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: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -496.959663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.959663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.107563 (E_RNA) where: Base-Base interactions energy: -362.850 where: short stacking energy: -134.645 Base-Backbone interact. energy: 1.847 local terms energy: -137.104383 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -34.687 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: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -487.483212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.483212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.479969 (E_RNA) where: Base-Base interactions energy: -362.090 where: short stacking energy: -136.639 Base-Backbone interact. energy: 1.983 local terms energy: -130.372406 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -485.470734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.470734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.344599 (E_RNA) where: Base-Base interactions energy: -361.178 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.187 local terms energy: -126.978908 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -599.062243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.062243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641704 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.001 local terms energy: -171.969973 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -585.431987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.431987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.749995 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.042 local terms energy: -155.469562 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -548.047363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.047363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.365335 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.099 local terms energy: -144.701295 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -546.868642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440530 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.115 local terms energy: -150.265999 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -526.333896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.333896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.564727 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -143.864 Base-Backbone interact. energy: 2.373 local terms energy: -137.932530 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -554.647050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.952457 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.093 local terms energy: -137.139491 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -498.843448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.843448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.443457 (E_RNA) where: Base-Base interactions energy: -366.576 where: short stacking energy: -134.489 Base-Backbone interact. energy: 0.222 local terms energy: -133.090183 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -496.529904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.529904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.800647 (E_RNA) where: Base-Base interactions energy: -358.149 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.451 local terms energy: -140.200312 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -35.651 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -466.699694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.699694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.647524 (E_RNA) where: Base-Base interactions energy: -340.307 where: short stacking energy: -123.367 Base-Backbone interact. energy: -1.004 local terms energy: -126.336907 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -32.371 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: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -481.960603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.628561 (E_RNA) where: Base-Base interactions energy: -361.722 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.313 local terms energy: -122.593390 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -589.432925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675603 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.018 local terms energy: -164.046310 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -588.985543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.985543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617577 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.007 local terms energy: -169.196916 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.009 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -544.885790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.885790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603404 (E_RNA) where: Base-Base interactions energy: -396.644 where: short stacking energy: -147.448 Base-Backbone interact. energy: 0.585 local terms energy: -151.781090 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -544.967897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.967897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.649774 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -148.739 Base-Backbone interact. energy: 0.068 local terms energy: -151.490237 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -557.351230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.351230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968178 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.271 local terms energy: -151.106976 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.350 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -524.647468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745236 (E_RNA) where: Base-Base interactions energy: -390.360 where: short stacking energy: -144.286 Base-Backbone interact. energy: 1.158 local terms energy: -137.738308 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -510.106669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.106669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180315 (E_RNA) where: Base-Base interactions energy: -366.920 where: short stacking energy: -133.119 Base-Backbone interact. energy: -0.066 local terms energy: -145.193719 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -501.512489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.479519 (E_RNA) where: Base-Base interactions energy: -368.689 where: short stacking energy: -132.482 Base-Backbone interact. energy: 1.897 local terms energy: -138.687616 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -36.575 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -499.511174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.553077 (E_RNA) where: Base-Base interactions energy: -368.506 where: short stacking energy: -141.187 Base-Backbone interact. energy: -2.162 local terms energy: -133.491402 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -473.130824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.130824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.591518 (E_RNA) where: Base-Base interactions energy: -356.386 where: short stacking energy: -130.752 Base-Backbone interact. energy: 0.983 local terms energy: -120.189361 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -36.118 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -602.166762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.166762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487903 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.003 local terms energy: -163.371280 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -587.149258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.484677 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.280 local terms energy: -157.553307 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -550.857738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135836 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -149.398 Base-Backbone interact. energy: 3.936 local terms energy: -158.767739 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -569.624331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.624331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916994 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.000 local terms energy: -160.960697 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -531.159061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.159061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.319925 (E_RNA) where: Base-Base interactions energy: -387.325 where: short stacking energy: -141.733 Base-Backbone interact. energy: 1.036 local terms energy: -145.031255 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -42.212 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -514.604456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.604456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.318383 (E_RNA) where: Base-Base interactions energy: -376.475 where: short stacking energy: -141.937 Base-Backbone interact. energy: 0.184 local terms energy: -139.291080 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -528.870325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.870325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.431745 (E_RNA) where: Base-Base interactions energy: -395.327 where: short stacking energy: -145.061 Base-Backbone interact. energy: 7.360 local terms energy: -142.498799 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -496.306382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.306382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.770214 (E_RNA) where: Base-Base interactions energy: -367.119 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.597 local terms energy: -129.054421 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -475.385501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.385501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.864403 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -131.303 Base-Backbone interact. energy: 5.002 local terms energy: -125.431066 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 5.479 (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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -472.408022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.423469 (E_RNA) where: Base-Base interactions energy: -353.427 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.297 local terms energy: -121.699456 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -596.005715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214692 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.002 local terms energy: -162.300285 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -582.623849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.623849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.831627 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.038 local terms energy: -161.997141 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -578.607073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.607073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.919516 (E_RNA) where: Base-Base interactions energy: -412.520 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.344 local terms energy: -166.055857 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -530.175404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.624692 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -135.945 Base-Backbone interact. energy: 2.534 local terms energy: -147.075546 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -527.568425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.568425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.202852 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -138.784 Base-Backbone interact. energy: 0.984 local terms energy: -148.686326 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -514.595605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.977040 (E_RNA) where: Base-Base interactions energy: -375.831 where: short stacking energy: -141.965 Base-Backbone interact. energy: -1.229 local terms energy: -138.511432 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -525.866745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.866745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596368 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.475 local terms energy: -139.847835 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -40.612 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -499.745043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263258 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -141.392 Base-Backbone interact. energy: 3.616 local terms energy: -130.390314 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -464.863684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.863684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.720099 (E_RNA) where: Base-Base interactions energy: -335.708 where: short stacking energy: -115.496 Base-Backbone interact. energy: 2.034 local terms energy: -133.046049 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.502 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -469.375675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.375675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.942842 (E_RNA) where: Base-Base interactions energy: -355.599 where: short stacking energy: -132.268 Base-Backbone interact. energy: 2.020 local terms energy: -120.364102 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -39.666 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: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -604.214883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246990 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.009 local terms energy: -165.536977 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -586.112681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.112681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.287275 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.004 local terms energy: -157.243003 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -573.510025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928598 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.012 local terms energy: -161.733629 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.419 (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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -546.926923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.926923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.263235 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.039 local terms energy: -151.077473 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -532.918047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.918047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719273 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -152.372 Base-Backbone interact. energy: 0.134 local terms energy: -137.069274 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -519.440149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.440149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116550 (E_RNA) where: Base-Base interactions energy: -386.388 where: short stacking energy: -139.279 Base-Backbone interact. energy: 3.623 local terms energy: -137.351683 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -38.744 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -497.258639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.258639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.797740 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.621 local terms energy: -125.659342 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -34.934 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: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -491.989160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.989160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.076939 (E_RNA) where: Base-Base interactions energy: -367.553 where: short stacking energy: -129.932 Base-Backbone interact. energy: 4.879 local terms energy: -131.572972 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -494.186559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.186559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.963615 (E_RNA) where: Base-Base interactions energy: -367.906 where: short stacking energy: -135.856 Base-Backbone interact. energy: 0.863 local terms energy: -127.920955 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -36.076 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: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -446.920344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.920344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.926447 (E_RNA) where: Base-Base interactions energy: -340.987 where: short stacking energy: -133.190 Base-Backbone interact. energy: 1.912 local terms energy: -112.851859 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -8.793 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -597.445308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.867802 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.241 local terms energy: -169.071554 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.045 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -593.476757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.476757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638866 (E_RNA) where: Base-Base interactions energy: -429.951 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.002 local terms energy: -163.686530 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -580.050247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.788697 (E_RNA) where: Base-Base interactions energy: -414.182 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.051 local terms energy: -167.166193 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -560.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662446 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -152.283 Base-Backbone interact. energy: 0.161 local terms energy: -157.547806 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -42.940 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: 310 Temperature: 1.100000 Total energy: -539.136852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.389797 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -144.694 Base-Backbone interact. energy: 6.420 local terms energy: -139.756819 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -515.979161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.979161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.159129 (E_RNA) where: Base-Base interactions energy: -380.451 where: short stacking energy: -146.100 Base-Backbone interact. energy: -0.034 local terms energy: -135.674606 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -489.318949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.318949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.746847 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.463 local terms energy: -136.238439 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -492.783920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.783920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867085 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -134.854 Base-Backbone interact. energy: 1.274 local terms energy: -121.372443 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -35.894 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: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -475.084762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.084762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.265620 (E_RNA) where: Base-Base interactions energy: -357.667 where: short stacking energy: -135.807 Base-Backbone interact. energy: 1.942 local terms energy: -125.541080 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -36.568 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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -414.220236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.220236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.195902 (E_RNA) where: Base-Base interactions energy: -306.436 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.684 local terms energy: -115.076538 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -594.361933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699488 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.001 local terms energy: -167.685929 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -595.234505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456416 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.244 local terms energy: -172.444960 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -49.710 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -579.916642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404814 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.158 local terms energy: -158.944985 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.365 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -532.242518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.738136 (E_RNA) where: Base-Base interactions energy: -401.743 where: short stacking energy: -145.454 Base-Backbone interact. energy: 1.468 local terms energy: -132.462402 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -41.401 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: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -543.386242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.703074 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.016 local terms energy: -150.265874 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -505.696518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.288128 (E_RNA) where: Base-Base interactions energy: -371.374 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.932 local terms energy: -135.640297 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -509.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.038875 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -133.447 Base-Backbone interact. energy: 0.995 local terms energy: -135.891335 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -40.187 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -495.765274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.765274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.064971 (E_RNA) where: Base-Base interactions energy: -365.821 where: short stacking energy: -137.128 Base-Backbone interact. energy: -1.112 local terms energy: -131.131452 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -38.738 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: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -480.412978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.412978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.630114 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -130.806 Base-Backbone interact. energy: 1.332 local terms energy: -124.561142 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 1.217 (S_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: 311 Temperature: 1.350000 Total energy: -424.262153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.262153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.230773 (E_RNA) where: Base-Base interactions energy: -313.965 where: short stacking energy: -120.938 Base-Backbone interact. energy: 0.141 local terms energy: -117.406393 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -594.660629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852536 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.006 local terms energy: -153.857428 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.852 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: 312 Temperature: 0.950000 Total energy: -587.013029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115837 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.001 local terms energy: -151.509935 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -48.724 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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -577.396996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663951 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.001 local terms energy: -150.503289 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -537.098030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.098030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.457710 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -152.226 Base-Backbone interact. energy: 1.079 local terms energy: -138.817151 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -512.204551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.204551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.464720 (E_RNA) where: Base-Base interactions energy: -364.802 where: short stacking energy: -129.199 Base-Backbone interact. energy: 0.563 local terms energy: -149.326474 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -533.249530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.249530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.732016 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -142.892 Base-Backbone interact. energy: 1.880 local terms energy: -143.085726 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -44.356 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -504.705600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.705600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621433 (E_RNA) where: Base-Base interactions energy: -379.625 where: short stacking energy: -138.368 Base-Backbone interact. energy: 0.431 local terms energy: -126.428200 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -475.434459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.434459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.675248 (E_RNA) where: Base-Base interactions energy: -347.903 where: short stacking energy: -124.038 Base-Backbone interact. energy: -1.077 local terms energy: -128.694649 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -482.040194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.040194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450709 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -130.133 Base-Backbone interact. energy: -0.366 local terms energy: -134.033348 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -40.114 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -414.818442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.818442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.626484 (E_RNA) where: Base-Base interactions energy: -302.285 where: short stacking energy: -108.957 Base-Backbone interact. energy: -0.301 local terms energy: -124.040238 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 11.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -592.774633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158783 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.021 local terms energy: -161.776787 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -585.068933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.068933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246752 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.001 local terms energy: -157.192741 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -584.232325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.232325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.612388 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.003 local terms energy: -157.194800 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -524.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.219295 (E_RNA) where: Base-Base interactions energy: -385.522 where: short stacking energy: -145.266 Base-Backbone interact. energy: 1.099 local terms energy: -141.795977 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -534.900626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.900626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.106330 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -146.626 Base-Backbone interact. energy: 1.726 local terms energy: -149.623936 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -519.468245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.468245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.855010 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.075 local terms energy: -133.714788 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -41.969 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -513.485091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.389078 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -139.059 Base-Backbone interact. energy: 0.111 local terms energy: -132.933205 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -488.425253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.425253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658981 (E_RNA) where: Base-Base interactions energy: -363.029 where: short stacking energy: -129.234 Base-Backbone interact. energy: 0.492 local terms energy: -128.121911 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 2.234 (S_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: 313 Temperature: 1.300000 Total energy: -483.072350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.072350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.857862 (E_RNA) where: Base-Base interactions energy: -360.043 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.557 local terms energy: -130.258180 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -412.054110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.054110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651028 (E_RNA) where: Base-Base interactions energy: -312.186 where: short stacking energy: -114.739 Base-Backbone interact. energy: 1.252 local terms energy: -110.716519 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -597.901022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.901022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.153257 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.001 local terms energy: -166.307528 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -602.627570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.627570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897390 (E_RNA) where: Base-Base interactions energy: -437.789 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.001 local terms energy: -165.107641 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -580.621588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.621588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835351 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.006 local terms energy: -153.947346 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -522.142578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.142578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096379 (E_RNA) where: Base-Base interactions energy: -375.582 where: short stacking energy: -138.837 Base-Backbone interact. energy: -0.173 local terms energy: -147.341305 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.944 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: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -542.799712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.799712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211918 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -150.381 Base-Backbone interact. energy: 4.604 local terms energy: -147.279972 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -38.854 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -530.814024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.814024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.274468 (E_RNA) where: Base-Base interactions energy: -397.245 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.722 local terms energy: -133.306753 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -507.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.783456 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.735 local terms energy: -134.679582 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -515.351948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.351948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974262 (E_RNA) where: Base-Base interactions energy: -372.508 where: short stacking energy: -138.611 Base-Backbone interact. energy: 1.554 local terms energy: -145.019825 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -479.251107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.251107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.051742 (E_RNA) where: Base-Base interactions energy: -351.474 where: short stacking energy: -128.727 Base-Backbone interact. energy: -1.441 local terms energy: -131.136507 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -39.545 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -385.049739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.049739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.557271 (E_RNA) where: Base-Base interactions energy: -287.331 where: short stacking energy: -101.749 Base-Backbone interact. energy: 0.986 local terms energy: -106.212663 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -588.925687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.195778 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.041 local terms energy: -155.055723 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -49.219 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -581.460774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.943639 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -156.675 Base-Backbone interact. energy: -0.006 local terms energy: -163.742618 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.201 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: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -577.980156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.980156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195080 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.075 local terms energy: -163.647035 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -539.723492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.723492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.065090 (E_RNA) where: Base-Base interactions energy: -397.281 where: short stacking energy: -145.610 Base-Backbone interact. energy: -1.174 local terms energy: -141.610088 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -523.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.190636 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -145.805 Base-Backbone interact. energy: -1.146 local terms energy: -135.011683 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -527.073005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.073005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604039 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -150.482 Base-Backbone interact. energy: 0.710 local terms energy: -129.827251 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -41.243 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -512.928616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.928616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.045443 (E_RNA) where: Base-Base interactions energy: -380.511 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.232 local terms energy: -133.302317 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -499.142766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.142766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.452822 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -134.357 Base-Backbone interact. energy: 0.626 local terms energy: -130.765283 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.964 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -482.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914897 (E_RNA) where: Base-Base interactions energy: -357.502 where: short stacking energy: -138.297 Base-Backbone interact. energy: 0.411 local terms energy: -126.824545 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -35.909 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -391.255322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.255322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.064444 (E_RNA) where: Base-Base interactions energy: -295.322 where: short stacking energy: -103.928 Base-Backbone interact. energy: 0.784 local terms energy: -104.526064 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 7.809 (S_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: -588.323144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.554993 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.004 local terms energy: -160.179436 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -575.695686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.695686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.013944 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.000 local terms energy: -160.731784 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -572.917499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378962 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.600 local terms energy: -154.593423 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -539.648879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.648879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.322717 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -143.010 Base-Backbone interact. energy: 0.282 local terms energy: -149.598815 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -529.881922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.881922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.629287 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -151.127 Base-Backbone interact. energy: 0.892 local terms energy: -141.651813 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -496.972950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.225693 (E_RNA) where: Base-Base interactions energy: -378.698 where: short stacking energy: -128.458 Base-Backbone interact. energy: 1.121 local terms energy: -119.648971 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -33.112 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -515.313032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.313032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.805235 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.851 local terms energy: -125.671001 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.213 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: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -491.665318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.220248 (E_RNA) where: Base-Base interactions energy: -356.709 where: short stacking energy: -125.236 Base-Backbone interact. energy: 1.440 local terms energy: -136.951436 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -510.895080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.895080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.693968 (E_RNA) where: Base-Base interactions energy: -367.893 where: short stacking energy: -136.787 Base-Backbone interact. energy: -1.072 local terms energy: -148.729207 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -370.597975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.597975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.670551 (E_RNA) where: Base-Base interactions energy: -284.907 where: short stacking energy: -99.685 Base-Backbone interact. energy: 0.383 local terms energy: -96.146739 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -590.156636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735650 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.017 local terms energy: -166.283644 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -593.730774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.797322 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.012 local terms energy: -160.862197 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -575.021291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.021291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374290 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.001 local terms energy: -154.120939 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -47.486 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -523.965381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.965381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414532 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.305 local terms energy: -140.539438 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -533.977664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.320101 (E_RNA) where: Base-Base interactions energy: -393.822 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.016 local terms energy: -140.481541 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -41.221 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -519.589319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391417 (E_RNA) where: Base-Base interactions energy: -377.754 where: short stacking energy: -145.587 Base-Backbone interact. energy: 2.452 local terms energy: -145.089608 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -40.665 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -485.681931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.857554 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -134.083 Base-Backbone interact. energy: 5.085 local terms energy: -131.794672 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -498.673474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.673474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.200012 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -136.858 Base-Backbone interact. energy: -0.279 local terms energy: -127.765604 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -492.908666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.908666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504059 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.729 local terms energy: -135.523456 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -415.114050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.114050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.928127 (E_RNA) where: Base-Base interactions energy: -296.644 where: short stacking energy: -122.237 Base-Backbone interact. energy: 0.512 local terms energy: -128.796037 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -588.331460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.331460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.744344 (E_RNA) where: Base-Base interactions energy: -425.793 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.001 local terms energy: -162.950648 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -51.583 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -589.389098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.389098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528090 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.001 local terms energy: -161.359733 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -572.684954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.727256 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.002 local terms energy: -150.304608 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -531.906785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.906785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.573868 (E_RNA) where: Base-Base interactions energy: -400.139 where: short stacking energy: -149.003 Base-Backbone interact. energy: 1.007 local terms energy: -133.547855 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -523.642035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.642035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.720106 (E_RNA) where: Base-Base interactions energy: -384.967 where: short stacking energy: -144.565 Base-Backbone interact. energy: 0.578 local terms energy: -142.330311 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -534.078368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.078368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438266 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.094 local terms energy: -144.180339 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -501.760452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.760452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.495084 (E_RNA) where: Base-Base interactions energy: -363.201 where: short stacking energy: -134.534 Base-Backbone interact. energy: 0.705 local terms energy: -140.998709 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -499.968751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.968751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.608402 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -139.591 Base-Backbone interact. energy: -1.926 local terms energy: -122.715781 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -38.392 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -494.428587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.428587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687687 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -144.476 Base-Backbone interact. energy: 2.825 local terms energy: -124.276556 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.932 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: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -448.633984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.633984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.289073 (E_RNA) where: Base-Base interactions energy: -324.406 where: short stacking energy: -117.354 Base-Backbone interact. energy: 3.556 local terms energy: -132.439907 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -593.164690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394341 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.003 local terms energy: -164.001338 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -585.806220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.806220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082130 (E_RNA) where: Base-Base interactions energy: -431.573 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.010 local terms energy: -154.498264 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.281 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: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -576.217964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532775 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -156.299886 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.928 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -526.903412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.903412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.490191 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -137.663 Base-Backbone interact. energy: 0.949 local terms energy: -140.902050 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -529.885304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.885304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671877 (E_RNA) where: Base-Base interactions energy: -378.473 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.132 local terms energy: -152.066142 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -502.815477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.815477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.874329 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -137.794 Base-Backbone interact. energy: 0.416 local terms energy: -135.566053 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -536.949204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.949204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389546 (E_RNA) where: Base-Base interactions energy: -400.771 where: short stacking energy: -145.041 Base-Backbone interact. energy: -0.163 local terms energy: -136.455808 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -44.437 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: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -496.518445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.518445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323010 (E_RNA) where: Base-Base interactions energy: -353.480 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.986 local terms energy: -144.829047 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -483.200594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473777 (E_RNA) where: Base-Base interactions energy: -364.255 where: short stacking energy: -133.420 Base-Backbone interact. energy: -0.678 local terms energy: -123.540785 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -459.738296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.738296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.566538 (E_RNA) where: Base-Base interactions energy: -351.714 where: short stacking energy: -129.554 Base-Backbone interact. energy: -0.296 local terms energy: -110.556628 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -588.360135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.360135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.765309 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.009 local terms energy: -163.059916 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -588.377010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.377010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565160 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.003 local terms energy: -160.869889 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -576.931602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239034 (E_RNA) where: Base-Base interactions energy: -423.068 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.002 local terms energy: -154.168970 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -47.856 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: 320 Temperature: 1.050000 Total energy: -539.731985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.731985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.651518 (E_RNA) where: Base-Base interactions energy: -401.747 where: short stacking energy: -148.521 Base-Backbone interact. energy: -1.468 local terms energy: -137.435851 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -35.160 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: 320 Temperature: 1.100000 Total energy: -518.415686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.415686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417792 (E_RNA) where: Base-Base interactions energy: -392.590 where: short stacking energy: -138.474 Base-Backbone interact. energy: 2.777 local terms energy: -130.604721 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -41.231 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: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -526.019165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.019165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950972 (E_RNA) where: Base-Base interactions energy: -384.853 where: short stacking energy: -135.494 Base-Backbone interact. energy: 0.542 local terms energy: -142.640141 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -39.736 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -529.774040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.774040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811163 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.015 local terms energy: -146.930607 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -44.415 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -497.047802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.356212 (E_RNA) where: Base-Base interactions energy: -366.545 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.681 local terms energy: -131.130861 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -39.680 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: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -485.469680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458046 (E_RNA) where: Base-Base interactions energy: -362.615 where: short stacking energy: -134.611 Base-Backbone interact. energy: 1.710 local terms energy: -127.553267 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -473.927978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.927978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.872581 (E_RNA) where: Base-Base interactions energy: -369.001 where: short stacking energy: -131.653 Base-Backbone interact. energy: -0.400 local terms energy: -108.471253 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -598.229343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.229343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658897 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.005 local terms energy: -168.257661 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -585.695655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.695655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.058732 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.291 local terms energy: -152.777954 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -579.650573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755385 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.001 local terms energy: -155.090584 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -522.326476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.326476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.004776 (E_RNA) where: Base-Base interactions energy: -379.204 where: short stacking energy: -136.338 Base-Backbone interact. energy: -1.119 local terms energy: -142.680984 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -519.318856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.318856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.706282 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.951 local terms energy: -136.442429 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.055 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -515.902841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.902841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.878592 (E_RNA) where: Base-Base interactions energy: -387.868 where: short stacking energy: -138.176 Base-Backbone interact. energy: 1.679 local terms energy: -130.689623 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -40.875 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -521.022105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.022105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.302784 (E_RNA) where: Base-Base interactions energy: -385.850 where: short stacking energy: -144.928 Base-Backbone interact. energy: -0.193 local terms energy: -135.259346 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -39.839 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -479.124877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.124877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.238061 (E_RNA) where: Base-Base interactions energy: -359.206 where: short stacking energy: -136.288 Base-Backbone interact. energy: 0.622 local terms energy: -123.653243 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -486.485647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.485647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.415696 (E_RNA) where: Base-Base interactions energy: -355.562 where: short stacking energy: -141.353 Base-Backbone interact. energy: 3.888 local terms energy: -138.741284 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 3.930 (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: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -485.656076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.656076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.365575 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -135.200 Base-Backbone interact. energy: 1.505 local terms energy: -123.039580 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -40.466 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -595.462897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651518 (E_RNA) where: Base-Base interactions energy: -429.381 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.157 local terms energy: -166.611472 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -585.485053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.485053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.594520 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.003 local terms energy: -163.162416 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -584.049615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.049615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335425 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.003 local terms energy: -160.444807 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -532.396117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.396117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.181135 (E_RNA) where: Base-Base interactions energy: -383.450 where: short stacking energy: -142.377 Base-Backbone interact. energy: 0.385 local terms energy: -150.115722 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -40.318 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -512.076936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.076936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.687552 (E_RNA) where: Base-Base interactions energy: -372.167 where: short stacking energy: -136.939 Base-Backbone interact. energy: 4.451 local terms energy: -145.054674 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -528.209320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.744920 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -140.742 Base-Backbone interact. energy: 3.203 local terms energy: -142.142889 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -40.185 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: 322 Temperature: 1.200000 Total energy: -520.357320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.357320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.562359 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -140.507 Base-Backbone interact. energy: 0.316 local terms energy: -137.150853 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -42.686 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: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -475.784902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.784902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.407568 (E_RNA) where: Base-Base interactions energy: -361.069 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.274 local terms energy: -120.064898 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -496.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.261089 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -134.104 Base-Backbone interact. energy: 0.775 local terms energy: -123.291091 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -479.590796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.590796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.442769 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -130.111 Base-Backbone interact. energy: -0.208 local terms energy: -137.091522 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -589.864425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.864425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013357 (E_RNA) where: Base-Base interactions energy: -430.606 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.518 local terms energy: -160.437229 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -586.912850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106423 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.001 local terms energy: -162.840393 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -580.241931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505479 (E_RNA) where: Base-Base interactions energy: -418.499 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.131 local terms energy: -161.876064 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.474 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: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -522.302484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.302484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.760983 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -139.345 Base-Backbone interact. energy: 2.134 local terms energy: -133.696181 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -508.841657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.841657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.590770 (E_RNA) where: Base-Base interactions energy: -386.179 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.982 local terms energy: -124.111054 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -533.529970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.529970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.100952 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.007 local terms energy: -141.956761 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -47.515 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -534.804323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354765 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -143.794 Base-Backbone interact. energy: 1.516 local terms energy: -143.225395 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -41.509 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -489.101716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.101716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.050430 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -126.343 Base-Backbone interact. energy: -0.663 local terms energy: -133.804837 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -459.860730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.860730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.931804 (E_RNA) where: Base-Base interactions energy: -333.881 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.020 local terms energy: -131.031531 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -465.932721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.932721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.227501 (E_RNA) where: Base-Base interactions energy: -338.236 where: short stacking energy: -119.272 Base-Backbone interact. energy: 0.787 local terms energy: -132.010526 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -595.467895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772318 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.001 local terms energy: -161.680627 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.421 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -583.421504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834282 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.000 local terms energy: -158.219111 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -559.711560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.711560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967697 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.023 local terms energy: -144.223893 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -46.526 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -512.526315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.526315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.637031 (E_RNA) where: Base-Base interactions energy: -376.233 where: short stacking energy: -130.381 Base-Backbone interact. energy: 2.024 local terms energy: -140.428421 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -560.656141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.055787 (E_RNA) where: Base-Base interactions energy: -405.544 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.031 local terms energy: -155.480745 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -47.347 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -511.887180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231678 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -142.717 Base-Backbone interact. energy: 1.419 local terms energy: -126.469381 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -39.076 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -523.861920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.861920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.346549 (E_RNA) where: Base-Base interactions energy: -387.943 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.936 local terms energy: -135.467459 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -38.678 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: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -508.864552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.487059 (E_RNA) where: Base-Base interactions energy: -383.424 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.390 local terms energy: -126.672906 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -40.392 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -481.276314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.276314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.989134 (E_RNA) where: Base-Base interactions energy: -348.927 where: short stacking energy: -123.543 Base-Backbone interact. energy: 2.428 local terms energy: -137.566698 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -449.169542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.169542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525771 (E_RNA) where: Base-Base interactions energy: -323.177 where: short stacking energy: -117.132 Base-Backbone interact. energy: 0.380 local terms energy: -130.728969 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -594.856838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.856838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.043382 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -161.200 Base-Backbone interact. energy: -0.122 local terms energy: -170.727126 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -52.458 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: 325 Temperature: 0.950000 Total energy: -581.505664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.894549 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.003 local terms energy: -162.736422 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -574.947375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.158517 (E_RNA) where: Base-Base interactions energy: -413.332 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.002 local terms energy: -161.824394 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -46.517 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -566.449466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.779351 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.002 local terms energy: -144.093083 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -45.032 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -525.365140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.275804 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.428 local terms energy: -135.483696 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -39.247 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: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -520.501866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.501866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.958290 (E_RNA) where: Base-Base interactions energy: -386.818 where: short stacking energy: -143.769 Base-Backbone interact. energy: 6.900 local terms energy: -141.040162 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -499.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803419 (E_RNA) where: Base-Base interactions energy: -379.100 where: short stacking energy: -138.207 Base-Backbone interact. energy: 1.496 local terms energy: -122.205783 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.259 (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: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -505.671737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.671737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.367411 (E_RNA) where: Base-Base interactions energy: -374.204 where: short stacking energy: -131.822 Base-Backbone interact. energy: 0.767 local terms energy: -135.930132 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -461.741650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.741650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718954 (E_RNA) where: Base-Base interactions energy: -343.612 where: short stacking energy: -122.986 Base-Backbone interact. energy: -0.968 local terms energy: -120.049920 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -438.050359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.050359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.972352 (E_RNA) where: Base-Base interactions energy: -325.498 where: short stacking energy: -122.740 Base-Backbone interact. energy: 0.032 local terms energy: -122.506703 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -598.530459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.530459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.701153 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.004 local terms energy: -166.981856 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.880 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: 326 Temperature: 0.950000 Total energy: -604.535406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.702242 (E_RNA) where: Base-Base interactions energy: -432.994 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.000 local terms energy: -172.204458 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -578.900443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.900443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.046753 (E_RNA) where: Base-Base interactions energy: -420.353 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.123 local terms energy: -158.570839 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.979 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -569.604698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039756 (E_RNA) where: Base-Base interactions energy: -415.029 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.002 local terms energy: -155.008898 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -514.691806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864976 (E_RNA) where: Base-Base interactions energy: -381.913 where: short stacking energy: -141.631 Base-Backbone interact. energy: -1.452 local terms energy: -131.500102 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -38.208 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -523.490026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.655789 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -142.737 Base-Backbone interact. energy: 5.043 local terms energy: -145.891201 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -38.423 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: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -491.213124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.213124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262192 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -141.276 Base-Backbone interact. energy: 1.839 local terms energy: -123.856244 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -39.218 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -495.119501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.119501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.172711 (E_RNA) where: Base-Base interactions energy: -357.964 where: short stacking energy: -133.808 Base-Backbone interact. energy: 1.030 local terms energy: -143.238056 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -483.505290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.978492 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -134.915 Base-Backbone interact. energy: 0.839 local terms energy: -123.707708 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -443.178891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.178891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.401721 (E_RNA) where: Base-Base interactions energy: -338.778 where: short stacking energy: -117.884 Base-Backbone interact. energy: 6.853 local terms energy: -116.476930 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -591.730312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258499 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.001 local terms energy: -166.580688 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -593.752230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.953403 (E_RNA) where: Base-Base interactions energy: -428.825 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.000 local terms energy: -165.128372 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -580.250457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493037 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -165.757103 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.689 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -566.787900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225573 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.001 local terms energy: -152.610646 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -48.215 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -515.603272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.603272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.145584 (E_RNA) where: Base-Base interactions energy: -387.348 where: short stacking energy: -139.894 Base-Backbone interact. energy: -0.199 local terms energy: -128.598915 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -522.198402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.198402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338718 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -145.334 Base-Backbone interact. energy: 0.237 local terms energy: -133.748691 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -40.515 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -498.537346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.537346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.337196 (E_RNA) where: Base-Base interactions energy: -367.877 where: short stacking energy: -136.511 Base-Backbone interact. energy: 2.309 local terms energy: -134.768821 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -38.334 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -491.675819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.675819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.352336 (E_RNA) where: Base-Base interactions energy: -356.956 where: short stacking energy: -138.388 Base-Backbone interact. energy: 3.599 local terms energy: -140.084124 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -498.665814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.665814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.129520 (E_RNA) where: Base-Base interactions energy: -381.035 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.691 local terms energy: -117.403499 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -39.550 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: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -441.151229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.151229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.659450 (E_RNA) where: Base-Base interactions energy: -333.461 where: short stacking energy: -124.117 Base-Backbone interact. energy: 3.230 local terms energy: -119.428792 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -598.666268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.666268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048017 (E_RNA) where: Base-Base interactions energy: -433.498 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.001 local terms energy: -165.549393 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.905 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -587.883684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.883684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068135 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.042 local terms energy: -159.337042 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -49.637 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: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -574.534420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.713141 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.122 local terms energy: -150.982867 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -579.893331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.893331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294884 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.015 local terms energy: -164.017587 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -526.831663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.532196 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -139.291 Base-Backbone interact. energy: 0.366 local terms energy: -146.604994 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -40.836 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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -499.611639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.611639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.467064 (E_RNA) where: Base-Base interactions energy: -367.970 where: short stacking energy: -132.636 Base-Backbone interact. energy: -0.061 local terms energy: -132.436162 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -38.147 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -497.142806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.142806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.876507 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.650 local terms energy: -127.260257 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -498.749997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.749997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.428040 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -141.264 Base-Backbone interact. energy: 5.518 local terms energy: -138.536069 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -40.750 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -442.937237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.937237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.821119 (E_RNA) where: Base-Base interactions energy: -323.013 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.105 local terms energy: -127.702728 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 7.884 (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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -481.847453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.847453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.940071 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -135.759 Base-Backbone interact. energy: 0.984 local terms energy: -122.961243 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -37.336 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: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -590.277923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.277923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546135 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.042 local terms energy: -166.338215 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -590.574766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723751 (E_RNA) where: Base-Base interactions energy: -428.229 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.000 local terms energy: -162.494724 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.815 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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -584.804583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.804583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.197416 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.000 local terms energy: -151.476045 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -50.793 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -549.165655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.165655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.359554 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -152.570 Base-Backbone interact. energy: 1.993 local terms energy: -149.111695 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -581.855210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.855210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.389785 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.163 local terms energy: -164.691382 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -51.581 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: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -511.396300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.396300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.716534 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -136.198 Base-Backbone interact. energy: 0.710 local terms energy: -125.066805 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -489.620326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.620326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.500055 (E_RNA) where: Base-Base interactions energy: -354.625 where: short stacking energy: -123.700 Base-Backbone interact. energy: 1.028 local terms energy: -138.902768 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -36.329 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: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -505.802062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834429 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -139.643 Base-Backbone interact. energy: 1.347 local terms energy: -127.364110 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -430.768172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.768172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.737838 (E_RNA) where: Base-Base interactions energy: -309.173 where: short stacking energy: -110.662 Base-Backbone interact. energy: -0.342 local terms energy: -124.222901 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -480.504363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.895488 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.929 local terms energy: -122.235823 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -38.949 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -592.278817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.278817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.459807 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.002 local terms energy: -160.816856 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -48.487 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -602.037335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.037335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.330533 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.000 local terms energy: -168.585815 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -51.265 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -588.407130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.773526 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.001 local terms energy: -164.675184 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -538.560837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.560837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.830911 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -144.253 Base-Backbone interact. energy: 4.034 local terms energy: -145.325789 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -568.378630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.378630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703261 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -157.254 Base-Backbone interact. energy: -0.000 local terms energy: -155.407438 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.414 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: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -522.066940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.576610 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -140.587 Base-Backbone interact. energy: -0.806 local terms energy: -138.677310 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -512.542720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.542720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.877894 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -134.806 Base-Backbone interact. energy: 0.272 local terms energy: -131.932591 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -39.417 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: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -491.744996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.463682 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -130.105 Base-Backbone interact. energy: 0.514 local terms energy: -126.644901 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -37.179 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -478.646417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.646417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.092888 (E_RNA) where: Base-Base interactions energy: -346.029 where: short stacking energy: -128.547 Base-Backbone interact. energy: 1.458 local terms energy: -136.522061 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -39.314 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -431.689208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.689208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.838897 (E_RNA) where: Base-Base interactions energy: -325.557 where: short stacking energy: -120.726 Base-Backbone interact. energy: -1.089 local terms energy: -117.192932 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 12.150 (S_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: -598.803971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936577 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.001 local terms energy: -166.217154 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.621 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: 331 Temperature: 0.950000 Total energy: -590.014313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.014313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316307 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -161.981 Base-Backbone interact. energy: -0.002 local terms energy: -165.557620 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -579.238518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.425337 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.246 local terms energy: -142.984376 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -570.304054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.870123 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -158.059 Base-Backbone interact. energy: -0.010 local terms energy: -157.680427 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -541.482661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.482661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846638 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -143.199 Base-Backbone interact. energy: 2.952 local terms energy: -156.864388 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -521.702727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.702727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.083899 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -146.228 Base-Backbone interact. energy: 2.589 local terms energy: -129.413514 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -496.252369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.252369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669066 (E_RNA) where: Base-Base interactions energy: -353.046 where: short stacking energy: -119.910 Base-Backbone interact. energy: -0.302 local terms energy: -145.320403 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -480.395747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.395747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.257503 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.108 local terms energy: -132.512270 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -480.984640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.984640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.555207 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -134.553 Base-Backbone interact. energy: -0.184 local terms energy: -118.417463 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -431.453460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.453460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.277245 (E_RNA) where: Base-Base interactions energy: -337.824 where: short stacking energy: -121.147 Base-Backbone interact. energy: 1.025 local terms energy: -99.478182 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 4.824 (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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.285038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.285038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.693038 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -168.275013 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -599.182082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.338967 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -167.791 Base-Backbone interact. energy: -0.001 local terms energy: -160.407842 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -49.163 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -577.702370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.702370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.249558 (E_RNA) where: Base-Base interactions energy: -420.531 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.005 local terms energy: -157.713568 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -579.559391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.870584 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.617 local terms energy: -165.294081 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -528.105833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690919 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -136.461 Base-Backbone interact. energy: -1.415 local terms energy: -149.279243 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -516.145243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.145243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641841 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -143.260 Base-Backbone interact. energy: 1.557 local terms energy: -130.130647 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -522.142086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.142086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640431 (E_RNA) where: Base-Base interactions energy: -384.665 where: short stacking energy: -141.665 Base-Backbone interact. energy: 1.704 local terms energy: -141.647067 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -513.120828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.666841 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -124.098 Base-Backbone interact. energy: 0.316 local terms energy: -138.231091 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -450.791682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.791682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.988787 (E_RNA) where: Base-Base interactions energy: -345.066 where: short stacking energy: -128.919 Base-Backbone interact. energy: -0.304 local terms energy: -113.619672 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -486.026488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.203829 (E_RNA) where: Base-Base interactions energy: -365.217 where: short stacking energy: -136.974 Base-Backbone interact. energy: 5.909 local terms energy: -127.895891 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -39.022 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: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -596.878402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.878402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333928 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.172 local terms energy: -174.582337 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.998 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -591.772810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.772810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.014802 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.001 local terms energy: -160.693641 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -591.951342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.951342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138793 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -162.124 Base-Backbone interact. energy: -0.007 local terms energy: -168.660075 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.877567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.877567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205706 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.002 local terms energy: -163.985924 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -51.212 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -509.641581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.641581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595405 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -134.524 Base-Backbone interact. energy: 1.067 local terms energy: -135.613373 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -39.192 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: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -532.343717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.343717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648142 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.133 local terms energy: -141.078634 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -39.191 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: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -495.343160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.343160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.013327 (E_RNA) where: Base-Base interactions energy: -366.437 where: short stacking energy: -134.877 Base-Backbone interact. energy: 3.475 local terms energy: -133.051557 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -509.334659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.319947 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -139.220 Base-Backbone interact. energy: -0.862 local terms energy: -130.247122 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -447.251476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.251476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.644364 (E_RNA) where: Base-Base interactions energy: -334.386 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.018 local terms energy: -119.240028 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -465.997958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.997958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.135496 (E_RNA) where: Base-Base interactions energy: -347.603 where: short stacking energy: -133.429 Base-Backbone interact. energy: -0.485 local terms energy: -122.625954 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -584.136234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274443 (E_RNA) where: Base-Base interactions energy: -430.991 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.001 local terms energy: -153.282505 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.057 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: 334 Temperature: 0.950000 Total energy: -589.300439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.300439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.447556 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.575 local terms energy: -168.843615 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -581.378786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406090 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -156.450 Base-Backbone interact. energy: -0.001 local terms energy: -165.646380 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.027 (S_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: 334 Temperature: 1.050000 Total energy: -579.230934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.230934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561462 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.013 local terms energy: -151.004471 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -520.357197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.357197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.412095 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -147.378 Base-Backbone interact. energy: 1.396 local terms energy: -140.459869 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 3.055 (S_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: 334 Temperature: 1.150000 Total energy: -512.898507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.593550 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -140.421 Base-Backbone interact. energy: 0.586 local terms energy: -137.975359 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -513.870512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204199 (E_RNA) where: Base-Base interactions energy: -379.987 where: short stacking energy: -135.149 Base-Backbone interact. energy: 1.318 local terms energy: -135.535059 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -505.137842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.137842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132540 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -138.806 Base-Backbone interact. energy: 1.573 local terms energy: -127.576096 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -496.987779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.380656 (E_RNA) where: Base-Base interactions energy: -366.897 where: short stacking energy: -141.551 Base-Backbone interact. energy: 0.526 local terms energy: -132.556157 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -409.030724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.030724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.233943 (E_RNA) where: Base-Base interactions energy: -305.641 where: short stacking energy: -116.974 Base-Backbone interact. energy: 1.705 local terms energy: -112.298079 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -591.805848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.805848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117768 (E_RNA) where: Base-Base interactions energy: -428.953 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.164 local terms energy: -163.001626 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -589.908427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.309666 (E_RNA) where: Base-Base interactions energy: -426.366 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.942890 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -575.685393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957434 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.006 local terms energy: -158.414895 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -580.013191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.013191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.398327 (E_RNA) where: Base-Base interactions energy: -417.457 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.001 local terms energy: -162.939941 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.415 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -527.109599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.408966 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -143.937 Base-Backbone interact. energy: 3.964 local terms energy: -145.055952 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -518.105426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.829042 (E_RNA) where: Base-Base interactions energy: -378.547 where: short stacking energy: -135.542 Base-Backbone interact. energy: 1.143 local terms energy: -141.425085 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -45.000 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -518.115574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.115574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.591823 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -145.833 Base-Backbone interact. energy: -1.075 local terms energy: -129.591478 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -40.287 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -500.203958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116415 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -144.667 Base-Backbone interact. energy: 9.809 local terms energy: -129.369510 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -505.976481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.976481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.544397 (E_RNA) where: Base-Base interactions energy: -379.797 where: short stacking energy: -142.035 Base-Backbone interact. energy: 6.123 local terms energy: -132.870659 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -39.114 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: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -391.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.525133 (E_RNA) where: Base-Base interactions energy: -278.727 where: short stacking energy: -102.402 Base-Backbone interact. energy: -0.277 local terms energy: -117.521195 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 5.452 (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: 336 Temperature: 0.900000 Total energy: -598.718115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327281 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.122 local terms energy: -162.406461 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.744 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: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -593.943733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.943733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117601 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.002 local terms energy: -165.850041 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -577.286190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936912 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.164 local terms energy: -155.227813 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.768 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: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -584.208131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.208131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485701 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -163.508 Base-Backbone interact. energy: 0.148 local terms energy: -161.698745 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -535.509013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.509013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.152408 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -136.001 Base-Backbone interact. energy: 0.473 local terms energy: -154.409765 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -42.670 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -506.013925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.013925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.794133 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -140.401 Base-Backbone interact. energy: 1.208 local terms energy: -134.367659 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -509.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474537 (E_RNA) where: Base-Base interactions energy: -395.322 where: short stacking energy: -142.090 Base-Backbone interact. energy: -0.023 local terms energy: -116.084701 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -494.804472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.804472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.255923 (E_RNA) where: Base-Base interactions energy: -362.428 where: short stacking energy: -141.567 Base-Backbone interact. energy: 4.708 local terms energy: -141.175268 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -478.468296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.468296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.989918 (E_RNA) where: Base-Base interactions energy: -357.756 where: short stacking energy: -131.435 Base-Backbone interact. energy: 0.478 local terms energy: -122.711649 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -36.773 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -401.076705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.076705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.924902 (E_RNA) where: Base-Base interactions energy: -302.200 where: short stacking energy: -116.687 Base-Backbone interact. energy: -1.387 local terms energy: -106.337895 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 8.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -593.688973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849649 (E_RNA) where: Base-Base interactions energy: -432.417 where: short stacking energy: -169.612 Base-Backbone interact. energy: -0.004 local terms energy: -161.428450 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -591.944042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.944042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.411506 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.212 local terms energy: -158.337849 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -49.952 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.126528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285445 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.004 local terms energy: -161.075598 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -51.503 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: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -535.127907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.316046 (E_RNA) where: Base-Base interactions energy: -394.519 where: short stacking energy: -141.169 Base-Backbone interact. energy: 5.485 local terms energy: -146.282361 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -43.517 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -568.602946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.602946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.086063 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.002 local terms energy: -158.929177 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.277 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -520.875183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.875183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.242014 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -146.716 Base-Backbone interact. energy: 2.524 local terms energy: -138.436963 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -37.141 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: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -506.240782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.240782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.592953 (E_RNA) where: Base-Base interactions energy: -373.554 where: short stacking energy: -130.908 Base-Backbone interact. energy: 1.330 local terms energy: -134.494926 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -504.345987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.345987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.861878 (E_RNA) where: Base-Base interactions energy: -371.903 where: short stacking energy: -142.116 Base-Backbone interact. energy: 1.648 local terms energy: -134.606724 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.709 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: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -487.765525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.765525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.433611 (E_RNA) where: Base-Base interactions energy: -361.240 where: short stacking energy: -132.977 Base-Backbone interact. energy: 0.724 local terms energy: -127.918525 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -40.364 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -394.091111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.091111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.562451 (E_RNA) where: Base-Base interactions energy: -301.012 where: short stacking energy: -106.172 Base-Backbone interact. energy: 5.211 local terms energy: -107.761760 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -595.082826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.304129 (E_RNA) where: Base-Base interactions energy: -430.912 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.002 local terms energy: -164.390259 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.529 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: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -586.144585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.384234 (E_RNA) where: Base-Base interactions energy: -435.220 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.002 local terms energy: -151.162317 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -577.301733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.301733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488835 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.001 local terms energy: -159.119863 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -533.674923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.674923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.526934 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -144.982 Base-Backbone interact. energy: 3.842 local terms energy: -141.085802 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -521.440271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.440271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458167 (E_RNA) where: Base-Base interactions energy: -384.272 where: short stacking energy: -144.218 Base-Backbone interact. energy: 3.089 local terms energy: -143.274697 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -556.355236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820596 (E_RNA) where: Base-Base interactions energy: -407.330 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.018 local terms energy: -149.472990 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -516.555852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.555852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.598742 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -137.503 Base-Backbone interact. energy: -1.169 local terms energy: -131.608441 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -513.120868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.532284 (E_RNA) where: Base-Base interactions energy: -376.218 where: short stacking energy: -136.919 Base-Backbone interact. energy: 0.760 local terms energy: -138.074292 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -43.402 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: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -479.257857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.257857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.821894 (E_RNA) where: Base-Base interactions energy: -362.206 where: short stacking energy: -135.652 Base-Backbone interact. energy: 3.454 local terms energy: -121.069690 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -36.541 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: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -397.365786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.365786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.982724 (E_RNA) where: Base-Base interactions energy: -292.490 where: short stacking energy: -100.102 Base-Backbone interact. energy: -1.529 local terms energy: -108.963831 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -590.227631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.227631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428834 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.000 local terms energy: -162.223458 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -47.875 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -583.289056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569889 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.066362 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -578.080840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.080840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.453189 (E_RNA) where: Base-Base interactions energy: -418.823 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.213 local terms energy: -159.554352 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -538.597691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.954956 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -149.246 Base-Backbone interact. energy: 0.598 local terms energy: -138.625931 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -41.513 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -527.093610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.093610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.101377 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -137.674 Base-Backbone interact. energy: -0.131 local terms energy: -142.832225 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -37.508 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -516.229290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.229290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.833675 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.693 local terms energy: -128.820661 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -39.104 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: 339 Temperature: 1.200000 Total energy: -549.031018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.583497 (E_RNA) where: Base-Base interactions energy: -407.764 where: short stacking energy: -158.037 Base-Backbone interact. energy: 2.094 local terms energy: -143.913492 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -47.611 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -500.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.413372 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.458 local terms energy: -122.959909 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -39.227 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: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -503.886995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.886995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.024334 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -142.529 Base-Backbone interact. energy: 1.015 local terms energy: -124.156454 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -380.999929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.999929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.226242 (E_RNA) where: Base-Base interactions energy: -282.478 where: short stacking energy: -99.675 Base-Backbone interact. energy: 2.829 local terms energy: -109.576933 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 8.226 (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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -595.853586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.853586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037776 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.042 local terms energy: -171.762607 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -51.407 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: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -591.486779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.486779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.858507 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.566086 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -50.609 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: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -573.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746706 (E_RNA) where: Base-Base interactions energy: -408.308 where: short stacking energy: -160.918 Base-Backbone interact. energy: -0.000 local terms energy: -165.438767 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -532.326570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.354821 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -142.167 Base-Backbone interact. energy: 2.802 local terms energy: -141.507167 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -531.709339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.369080 (E_RNA) where: Base-Base interactions energy: -388.100 where: short stacking energy: -138.802 Base-Backbone interact. energy: 0.270 local terms energy: -144.539287 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -40.137 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -525.104837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.104837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745246 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -133.125 Base-Backbone interact. energy: 1.956 local terms energy: -147.697314 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -517.893890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.893890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.378370 (E_RNA) where: Base-Base interactions energy: -379.982 where: short stacking energy: -136.901 Base-Backbone interact. energy: 3.722 local terms energy: -142.118660 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -40.276 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: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -541.785440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.785440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018646 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -155.430 Base-Backbone interact. energy: 0.088 local terms energy: -137.980466 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -47.829 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -486.327225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.327225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.098916 (E_RNA) where: Base-Base interactions energy: -354.133 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.930 local terms energy: -132.036313 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -359.959961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.959961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546377 (E_RNA) where: Base-Base interactions energy: -266.770 where: short stacking energy: -101.882 Base-Backbone interact. energy: -0.171 local terms energy: -102.605047 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -599.116044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.116044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.359394 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.000 local terms energy: -170.031193 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.099 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -599.499572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.499572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636507 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.007 local terms energy: -165.942475 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -577.105546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.105546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381082 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.241 local terms energy: -159.175986 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.557 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: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -548.196683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871231 (E_RNA) where: Base-Base interactions energy: -409.746 where: short stacking energy: -155.009 Base-Backbone interact. energy: 1.579 local terms energy: -140.703734 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -40.620 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -536.237967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662384 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -150.429 Base-Backbone interact. energy: 3.716 local terms energy: -135.688936 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -40.624 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: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -525.497660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.497660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.945076 (E_RNA) where: Base-Base interactions energy: -392.840 where: short stacking energy: -141.749 Base-Backbone interact. energy: 5.244 local terms energy: -138.349360 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -519.685977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.101095 (E_RNA) where: Base-Base interactions energy: -393.270 where: short stacking energy: -144.688 Base-Backbone interact. energy: 1.343 local terms energy: -128.174249 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -42.718 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: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -542.512858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.767455 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.065 local terms energy: -141.568872 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.331 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -486.968025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.968025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.184884 (E_RNA) where: Base-Base interactions energy: -355.294 where: short stacking energy: -135.271 Base-Backbone interact. energy: 1.531 local terms energy: -134.421696 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 1.217 (S_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: 341 Temperature: 1.350000 Total energy: -374.541461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.541461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.212945 (E_RNA) where: Base-Base interactions energy: -272.958 where: short stacking energy: -100.560 Base-Backbone interact. energy: -0.287 local terms energy: -109.967925 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -595.742555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996285 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.983205 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -51.266 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -587.948826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044266 (E_RNA) where: Base-Base interactions energy: -432.855 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.001 local terms energy: -155.187981 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.431 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -576.192178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.805133 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.420316 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -544.040528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.330114 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.291 local terms energy: -145.500924 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.568 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -534.858485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.858485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.404963 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.653 local terms energy: -137.452704 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -40.017 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -525.318911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.318911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.780653 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -140.494 Base-Backbone interact. energy: 2.263 local terms energy: -138.309085 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -532.801993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.801993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.944416 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.079 local terms energy: -140.523213 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -42.253 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -504.743865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.743865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.959483 (E_RNA) where: Base-Base interactions energy: -361.686 where: short stacking energy: -128.824 Base-Backbone interact. energy: 0.758 local terms energy: -145.031207 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -491.563362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.563362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935084 (E_RNA) where: Base-Base interactions energy: -376.178 where: short stacking energy: -135.443 Base-Backbone interact. energy: 1.788 local terms energy: -117.545398 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -38.432 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -369.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.794278 (E_RNA) where: Base-Base interactions energy: -276.899 where: short stacking energy: -95.047 Base-Backbone interact. energy: 3.555 local terms energy: -104.450150 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -597.088864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.088864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216709 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.052 local terms energy: -164.298235 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -51.812 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -589.908709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.501479 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.293 local terms energy: -156.888933 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -584.632848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135742 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.001 local terms energy: -160.697702 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -533.442833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.442833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524882 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -141.927 Base-Backbone interact. energy: 1.791 local terms energy: -147.695585 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -525.966054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.966054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.305774 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -141.506 Base-Backbone interact. energy: -0.605 local terms energy: -133.085753 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -39.563 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: 343 Temperature: 1.150000 Total energy: -554.121273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.121273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742387 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -153.696 Base-Backbone interact. energy: 1.567 local terms energy: -158.984032 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.703 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -505.056974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.056974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.437723 (E_RNA) where: Base-Base interactions energy: -381.906 where: short stacking energy: -142.622 Base-Backbone interact. energy: 1.963 local terms energy: -125.494858 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -39.622 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: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -499.845202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.845202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.734122 (E_RNA) where: Base-Base interactions energy: -363.761 where: short stacking energy: -133.595 Base-Backbone interact. energy: 1.657 local terms energy: -140.661648 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -490.871192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.871192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.096662 (E_RNA) where: Base-Base interactions energy: -367.801 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.675 local terms energy: -124.621127 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -365.927686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.927686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.378876 (E_RNA) where: Base-Base interactions energy: -284.609 where: short stacking energy: -111.720 Base-Backbone interact. energy: 2.894 local terms energy: -94.663677 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 10.451 (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: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -593.113304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403167 (E_RNA) where: Base-Base interactions energy: -429.486 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.000 local terms energy: -163.916777 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -52.469 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -589.062258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397702 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.002 local terms energy: -158.722268 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.767 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: 344 Temperature: 1.000000 Total energy: -582.122415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520548 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.000 local terms energy: -156.715208 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.504 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -537.198462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.836169 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -144.197 Base-Backbone interact. energy: 1.882 local terms energy: -142.749203 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -574.350108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.350108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550760 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.061 local terms energy: -150.772460 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -50.551 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -507.413046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.413046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.706676 (E_RNA) where: Base-Base interactions energy: -388.278 where: short stacking energy: -144.041 Base-Backbone interact. energy: 0.805 local terms energy: -120.233833 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -509.419684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.419684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.678264 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -144.599 Base-Backbone interact. energy: 5.091 local terms energy: -133.326250 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -37.393 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -482.521957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.521957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168541 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -137.719 Base-Backbone interact. energy: 1.781 local terms energy: -114.227040 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -36.885 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -492.023824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.870780 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -135.829 Base-Backbone interact. energy: 2.686 local terms energy: -126.753738 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -37.058 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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -351.679563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.066539 (E_RNA) where: Base-Base interactions energy: -266.959 where: short stacking energy: -96.063 Base-Backbone interact. energy: 1.623 local terms energy: -99.730457 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -22.975 Dist. restrs. and SS energy: 13.387 (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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -589.858849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.131933 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -161.511 Base-Backbone interact. energy: 0.041 local terms energy: -168.775228 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.873 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: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -586.015411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.015411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629600 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.001 local terms energy: -158.136103 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -579.221746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.221746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513076 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.241 local terms energy: -155.634063 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.443 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -573.099318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.434737 (E_RNA) where: Base-Base interactions energy: -424.910 where: short stacking energy: -169.394 Base-Backbone interact. energy: -0.032 local terms energy: -148.492356 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -528.938189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.907451 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -139.224 Base-Backbone interact. energy: 4.047 local terms energy: -150.495282 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -38.038 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -512.576712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.943301 (E_RNA) where: Base-Base interactions energy: -370.727 where: short stacking energy: -130.710 Base-Backbone interact. energy: 0.109 local terms energy: -142.324879 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -37.658 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -503.416298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.416298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381423 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.479 local terms energy: -141.433280 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -39.741 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: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -502.075796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.075796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.736593 (E_RNA) where: Base-Base interactions energy: -392.374 where: short stacking energy: -141.712 Base-Backbone interact. energy: 1.368 local terms energy: -111.730126 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -478.591707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.591707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.003277 (E_RNA) where: Base-Base interactions energy: -351.047 where: short stacking energy: -130.019 Base-Backbone interact. energy: 0.884 local terms energy: -129.840318 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.412 (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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -344.114035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.114035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.585373 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -88.813 Base-Backbone interact. energy: -1.504 local terms energy: -97.258590 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -596.733898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108690 (E_RNA) where: Base-Base interactions energy: -432.057 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.002 local terms energy: -165.049267 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -589.690402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.690402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245700 (E_RNA) where: Base-Base interactions energy: -425.180 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.010 local terms energy: -166.664969 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -581.824109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.920041 (E_RNA) where: Base-Base interactions energy: -423.696 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.001 local terms energy: -158.222571 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -50.208 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -567.526063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.810107 (E_RNA) where: Base-Base interactions energy: -405.301 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.186 local terms energy: -162.323395 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -536.089812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.089812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.250494 (E_RNA) where: Base-Base interactions energy: -388.769 where: short stacking energy: -140.379 Base-Backbone interact. energy: 0.520 local terms energy: -148.002316 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -41.393 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: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -522.299085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.299085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.279363 (E_RNA) where: Base-Base interactions energy: -386.667 where: short stacking energy: -145.399 Base-Backbone interact. energy: 0.084 local terms energy: -136.696026 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -38.332 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -508.574411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.574411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.232751 (E_RNA) where: Base-Base interactions energy: -382.941 where: short stacking energy: -141.157 Base-Backbone interact. energy: 2.448 local terms energy: -128.739762 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -483.438294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.438294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.602336 (E_RNA) where: Base-Base interactions energy: -359.436 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.389 local terms energy: -124.777628 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -480.187947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.187947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.929423 (E_RNA) where: Base-Base interactions energy: -356.547 where: short stacking energy: -131.135 Base-Backbone interact. energy: 0.564 local terms energy: -126.946674 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -37.983 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: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -355.311817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.311817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.486182 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -95.346 Base-Backbone interact. energy: -0.035 local terms energy: -90.989054 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 15.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -595.385630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.385630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.605157 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -167.197 Base-Backbone interact. energy: 1.790 local terms energy: -166.977249 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -592.907253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.289859 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.000 local terms energy: -162.384796 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -581.815909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.815909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.147994 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -164.969 Base-Backbone interact. energy: -0.128 local terms energy: -157.216660 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -574.065858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.240084 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.002 local terms energy: -147.971928 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.333 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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -535.498731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.498731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.906750 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -145.118 Base-Backbone interact. energy: 0.419 local terms energy: -137.640783 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -518.526984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.526984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.202921 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -142.739 Base-Backbone interact. energy: 2.134 local terms energy: -133.953976 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -511.750551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.750551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.167315 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -142.846 Base-Backbone interact. energy: 4.274 local terms energy: -129.958894 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -34.963 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -487.645875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.398125 (E_RNA) where: Base-Base interactions energy: -357.034 where: short stacking energy: -125.586 Base-Backbone interact. energy: 0.531 local terms energy: -131.895234 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -475.962019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.532123 (E_RNA) where: Base-Base interactions energy: -352.685 where: short stacking energy: -127.411 Base-Backbone interact. energy: -0.127 local terms energy: -125.109359 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -378.868347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.868347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.104587 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -94.270 Base-Backbone interact. energy: 0.131 local terms energy: -114.584158 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 5.236 (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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -597.775532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.775532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902600 (E_RNA) where: Base-Base interactions energy: -435.976 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.001 local terms energy: -161.926521 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.023 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -592.136915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.393746 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.398770 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -49.707 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: 348 Temperature: 1.000000 Total energy: -588.063246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298679 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.157 local terms energy: -162.095191 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.033 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -576.892559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.095417 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.002 local terms energy: -146.685905 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -540.461487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.461487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.285524 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -145.814 Base-Backbone interact. energy: 0.454 local terms energy: -149.335844 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -528.617501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.617501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.839926 (E_RNA) where: Base-Base interactions energy: -389.409 where: short stacking energy: -148.768 Base-Backbone interact. energy: 1.707 local terms energy: -142.138096 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -40.670 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: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -509.206675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.206675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.092823 (E_RNA) where: Base-Base interactions energy: -367.161 where: short stacking energy: -138.775 Base-Backbone interact. energy: 3.116 local terms energy: -146.048494 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -40.274 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -473.308735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.308735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.446998 (E_RNA) where: Base-Base interactions energy: -351.355 where: short stacking energy: -127.291 Base-Backbone interact. energy: -0.323 local terms energy: -123.769099 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 2.138 (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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -371.929203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.929203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.967014 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -100.632 Base-Backbone interact. energy: 1.034 local terms energy: -115.733314 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -26.371 Dist. restrs. and SS energy: 12.038 (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: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -459.523944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.523944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.985259 (E_RNA) where: Base-Base interactions energy: -352.528 where: short stacking energy: -125.285 Base-Backbone interact. energy: 3.517 local terms energy: -111.974412 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.126 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -591.819671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.819671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.018980 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.001 local terms energy: -165.849963 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -590.679041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.499112 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.001 local terms energy: -171.260627 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -49.640 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: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -577.347794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708958 (E_RNA) where: Base-Base interactions energy: -423.863 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.000 local terms energy: -153.845299 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.990 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -546.173268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.443313 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -143.785 Base-Backbone interact. energy: 2.444 local terms energy: -153.478130 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -559.519170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.519170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255936 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.002 local terms energy: -152.231198 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -526.311380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.311380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.502304 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -140.814 Base-Backbone interact. energy: 3.205 local terms energy: -138.290769 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -515.329543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.329543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981161 (E_RNA) where: Base-Base interactions energy: -388.639 where: short stacking energy: -147.351 Base-Backbone interact. energy: 0.233 local terms energy: -127.575449 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -452.701283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.701283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.673238 (E_RNA) where: Base-Base interactions energy: -333.675 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.265 local terms energy: -121.733583 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -372.824612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.824612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.977860 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -101.659 Base-Backbone interact. energy: -1.310 local terms energy: -117.641869 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 13.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -470.005848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.005848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.683516 (E_RNA) where: Base-Base interactions energy: -355.688 where: short stacking energy: -132.253 Base-Backbone interact. energy: -0.042 local terms energy: -114.954263 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.813 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -594.531802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.531802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.699215 (E_RNA) where: Base-Base interactions energy: -431.055 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.000 local terms energy: -164.445961 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -581.811531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969429 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.113011 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -585.212882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479546 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.001 local terms energy: -160.461147 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -540.770144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.770144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.708474 (E_RNA) where: Base-Base interactions energy: -391.317 where: short stacking energy: -146.622 Base-Backbone interact. energy: 2.237 local terms energy: -152.628656 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -43.652 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -559.551489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.728879 (E_RNA) where: Base-Base interactions energy: -406.464 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.005 local terms energy: -153.260117 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -48.852 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -528.635378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.859834 (E_RNA) where: Base-Base interactions energy: -384.018 where: short stacking energy: -142.209 Base-Backbone interact. energy: 1.143 local terms energy: -145.984373 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -38.360 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: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -520.014795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.014795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484070 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -137.152 Base-Backbone interact. energy: 1.829 local terms energy: -140.549575 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -40.607 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: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -455.718706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.577635 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -115.281 Base-Backbone interact. energy: 2.378 local terms energy: -120.042100 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -476.095410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.095410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.134610 (E_RNA) where: Base-Base interactions energy: -356.919 where: short stacking energy: -128.325 Base-Backbone interact. energy: 0.183 local terms energy: -120.398797 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -39.776 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -371.662181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.662181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.943319 (E_RNA) where: Base-Base interactions energy: -270.398 where: short stacking energy: -99.102 Base-Backbone interact. energy: -2.358 local terms energy: -118.187337 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 19.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -589.178537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.329829 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.001 local terms energy: -164.643330 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -578.909033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.909033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229864 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.044 local terms energy: -161.363546 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.047 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: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -575.796088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.796088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164274 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.000 local terms energy: -161.331981 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -574.145216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.145216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033822 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.285 local terms energy: -154.793980 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -540.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210274 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.242 local terms energy: -149.922502 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -41.955 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -527.316065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.316065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721170 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.620 local terms energy: -139.630186 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -40.051 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -515.149748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.149748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.768549 (E_RNA) where: Base-Base interactions energy: -383.681 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.288 local terms energy: -131.799067 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -486.077032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.077032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.358961 (E_RNA) where: Base-Base interactions energy: -352.371 where: short stacking energy: -132.347 Base-Backbone interact. energy: -0.240 local terms energy: -136.748819 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -463.205063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.205063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.167058 (E_RNA) where: Base-Base interactions energy: -354.845 where: short stacking energy: -129.361 Base-Backbone interact. energy: -0.342 local terms energy: -110.849348 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -338.484383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.484383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.283303 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -93.232 Base-Backbone interact. energy: -1.815 local terms energy: -91.840202 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.427159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.014349 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.002 local terms energy: -165.295859 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -590.010508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.010508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154726 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.003 local terms energy: -166.933942 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.970 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -577.853599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.179682 (E_RNA) where: Base-Base interactions energy: -422.441 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.014 local terms energy: -155.724529 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -577.101655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230917 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.002 local terms energy: -158.438934 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.451 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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -534.754045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.754045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.174880 (E_RNA) where: Base-Base interactions energy: -394.006 where: short stacking energy: -143.061 Base-Backbone interact. energy: 1.560 local terms energy: -142.728665 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -41.976 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -541.206708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.206708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.692187 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -147.209 Base-Backbone interact. energy: 0.870 local terms energy: -156.397865 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -495.584340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.584340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.757367 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -129.647 Base-Backbone interact. energy: 4.007 local terms energy: -125.188193 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -499.390140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.390140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.965178 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.289 local terms energy: -131.955793 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -459.077698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.997203 (E_RNA) where: Base-Base interactions energy: -335.771 where: short stacking energy: -125.663 Base-Backbone interact. energy: 0.565 local terms energy: -125.210903 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -353.384095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.384095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.420497 (E_RNA) where: Base-Base interactions energy: -260.109 where: short stacking energy: -88.952 Base-Backbone interact. energy: -1.051 local terms energy: -104.260959 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 12.036 (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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -589.374170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.672747 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.122 local terms energy: -160.950462 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.954 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -587.546912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699398 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.042 local terms energy: -155.976031 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -581.655576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933680 (E_RNA) where: Base-Base interactions energy: -426.329 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.004 local terms energy: -155.600802 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -578.537415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.025804 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.001 local terms energy: -150.402541 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -536.306778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195303 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -152.642 Base-Backbone interact. energy: 0.249 local terms energy: -132.306393 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -516.009934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.009934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.505357 (E_RNA) where: Base-Base interactions energy: -381.376 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.033 local terms energy: -135.096404 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -507.400078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.400078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.172761 (E_RNA) where: Base-Base interactions energy: -373.429 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.050 local terms energy: -135.693135 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -38.312 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -471.820983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.759389 (E_RNA) where: Base-Base interactions energy: -354.033 where: short stacking energy: -127.216 Base-Backbone interact. energy: 1.629 local terms energy: -121.355853 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -493.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590262 (E_RNA) where: Base-Base interactions energy: -366.261 where: short stacking energy: -132.217 Base-Backbone interact. energy: 0.603 local terms energy: -127.932932 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -41.611 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -336.569235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.569235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.051581 (E_RNA) where: Base-Base interactions energy: -246.891 where: short stacking energy: -84.551 Base-Backbone interact. energy: -0.217 local terms energy: -97.943778 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 8.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -594.680451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128951 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.125 local terms energy: -167.237478 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -579.274620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.274620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.743642 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.014 local terms energy: -155.591122 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -51.135 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: 354 Temperature: 1.000000 Total energy: -582.147102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.284223 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.002 local terms energy: -159.338652 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -578.654568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.654568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223966 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.005 local terms energy: -166.766767 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -521.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.547874 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -142.500 Base-Backbone interact. energy: 1.450 local terms energy: -138.858841 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -537.318917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.318917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734429 (E_RNA) where: Base-Base interactions energy: -390.800 where: short stacking energy: -144.010 Base-Backbone interact. energy: 5.142 local terms energy: -152.224291 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -479.851322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.851322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.441015 (E_RNA) where: Base-Base interactions energy: -356.984 where: short stacking energy: -132.644 Base-Backbone interact. energy: -0.241 local terms energy: -124.216152 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -498.241582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.680453 (E_RNA) where: Base-Base interactions energy: -363.571 where: short stacking energy: -137.363 Base-Backbone interact. energy: 0.187 local terms energy: -136.295494 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -37.229 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: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -493.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.047085 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -132.787 Base-Backbone interact. energy: 6.621 local terms energy: -126.930104 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.346 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: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -335.161773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.161773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.639176 (E_RNA) where: Base-Base interactions energy: -240.408 where: short stacking energy: -90.137 Base-Backbone interact. energy: 0.447 local terms energy: -104.677288 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -23.446 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -596.235693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574798 (E_RNA) where: Base-Base interactions energy: -431.347 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.000 local terms energy: -165.227116 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.725 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: 355 Temperature: 0.950000 Total energy: -589.583179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655138 (E_RNA) where: Base-Base interactions energy: -427.806 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.002 local terms energy: -161.847491 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -567.463287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.868959 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.575 local terms energy: -156.204115 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -46.819 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -573.066631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.066631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535842 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.042 local terms energy: -162.157568 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -536.778435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064099 (E_RNA) where: Base-Base interactions energy: -392.722 where: short stacking energy: -144.100 Base-Backbone interact. energy: 0.322 local terms energy: -144.664380 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -42.398 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -522.112494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.112494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699644 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -140.548 Base-Backbone interact. energy: 3.401 local terms energy: -139.421356 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -38.023 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: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -484.910574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.910574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.865592 (E_RNA) where: Base-Base interactions energy: -365.615 where: short stacking energy: -126.945 Base-Backbone interact. energy: 0.608 local terms energy: -120.858768 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.184 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: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -492.271937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.271937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663044 (E_RNA) where: Base-Base interactions energy: -365.178 where: short stacking energy: -132.370 Base-Backbone interact. energy: 2.400 local terms energy: -130.945265 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -503.995999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.995999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.517971 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -136.385 Base-Backbone interact. energy: -2.128 local terms energy: -125.546449 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -40.452 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: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -332.539776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.539776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.499986 (E_RNA) where: Base-Base interactions energy: -239.856 where: short stacking energy: -90.878 Base-Backbone interact. energy: 2.799 local terms energy: -116.442266 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 20.960 (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: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -592.441294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.655299 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.000 local terms energy: -169.537565 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.532 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: 356 Temperature: 0.950000 Total energy: -580.501171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.501171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.048236 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -162.415 Base-Backbone interact. energy: 0.105 local terms energy: -162.331841 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -591.154744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.154744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.368335 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.122 local terms energy: -162.075585 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -560.587609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.587609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833781 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.006 local terms energy: -148.449602 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -536.892092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.086561 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -145.231 Base-Backbone interact. energy: 0.809 local terms energy: -145.218678 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -41.935 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -527.144261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.144261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.040722 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -143.846 Base-Backbone interact. energy: 0.009 local terms energy: -143.412330 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -494.306641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.102599 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.100 local terms energy: -135.653338 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -480.465413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.465413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.994620 (E_RNA) where: Base-Base interactions energy: -345.822 where: short stacking energy: -120.806 Base-Backbone interact. energy: 0.875 local terms energy: -136.047865 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -34.869 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: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -497.613137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.613137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.925734 (E_RNA) where: Base-Base interactions energy: -379.629 where: short stacking energy: -145.742 Base-Backbone interact. energy: 4.612 local terms energy: -123.908947 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -40.867 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -367.959304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.959304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.016913 (E_RNA) where: Base-Base interactions energy: -267.649 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.095 local terms energy: -106.273091 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -590.586644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.586644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.799602 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.003 local terms energy: -164.903964 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.216 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -583.614574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779112 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.001 local terms energy: -157.619268 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -585.069920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.069920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.136543 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.001 local terms energy: -163.531563 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -50.407 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -568.868431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108583 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.006 local terms energy: -153.008091 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -528.464830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.464830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.633426 (E_RNA) where: Base-Base interactions energy: -398.133 where: short stacking energy: -150.507 Base-Backbone interact. energy: 2.733 local terms energy: -134.965519 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -504.937908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.353116 (E_RNA) where: Base-Base interactions energy: -366.622 where: short stacking energy: -137.156 Base-Backbone interact. energy: -0.119 local terms energy: -139.611667 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -36.138 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -502.950749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.950749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.526436 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -142.837 Base-Backbone interact. energy: 4.302 local terms energy: -116.953379 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -40.150 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -508.920185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.920185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312958 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.591 local terms energy: -139.493589 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -477.399732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.399732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685890 (E_RNA) where: Base-Base interactions energy: -346.294 where: short stacking energy: -118.890 Base-Backbone interact. energy: -0.456 local terms energy: -132.936203 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -370.342852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125100 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -104.111 Base-Backbone interact. energy: 5.331 local terms energy: -119.682310 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 7.782 (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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -591.457794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.466083 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.000 local terms energy: -163.081047 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.008 (S_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: 358 Temperature: 0.950000 Total energy: -588.686063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.991116 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.004 local terms energy: -163.379288 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.603 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: 358 Temperature: 1.000000 Total energy: -578.462953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.773486 (E_RNA) where: Base-Base interactions energy: -423.821 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.001 local terms energy: -154.951759 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -573.378185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.055233 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.013 local terms energy: -166.553348 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -510.596792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.937041 (E_RNA) where: Base-Base interactions energy: -375.817 where: short stacking energy: -141.384 Base-Backbone interact. energy: 0.086 local terms energy: -137.206080 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 2.340 (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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -523.985771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.985771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175371 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -144.700 Base-Backbone interact. energy: 0.600 local terms energy: -138.327119 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -533.124267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.124267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439208 (E_RNA) where: Base-Base interactions energy: -389.947 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.232 local terms energy: -143.260461 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -511.719413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.719413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981773 (E_RNA) where: Base-Base interactions energy: -375.586 where: short stacking energy: -138.834 Base-Backbone interact. energy: -1.378 local terms energy: -138.017447 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.587 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: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -503.618391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.701448 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -138.297 Base-Backbone interact. energy: 0.166 local terms energy: -142.771254 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -370.069018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.069018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.808398 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.575 local terms energy: -111.896365 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -594.070096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.194647 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -167.071 Base-Backbone interact. energy: -0.001 local terms energy: -164.694428 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -50.872 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: 359 Temperature: 0.950000 Total energy: -589.551459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.705038 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.001 local terms energy: -162.852572 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -581.200534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.200534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299785 (E_RNA) where: Base-Base interactions energy: -422.877 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.001 local terms energy: -158.422113 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.491 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -573.076916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.076916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212266 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.001 local terms energy: -155.176351 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -51.821 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -518.750639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.750639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813470 (E_RNA) where: Base-Base interactions energy: -385.603 where: short stacking energy: -138.181 Base-Backbone interact. energy: -0.103 local terms energy: -134.106761 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -538.855680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.233783 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -149.562 Base-Backbone interact. energy: 0.940 local terms energy: -143.132208 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -525.989187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.989187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.121977 (E_RNA) where: Base-Base interactions energy: -395.248 where: short stacking energy: -148.455 Base-Backbone interact. energy: 4.918 local terms energy: -136.791718 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -509.822350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.822350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.540319 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -147.623 Base-Backbone interact. energy: 0.894 local terms energy: -133.005082 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -472.019988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.019988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.651559 (E_RNA) where: Base-Base interactions energy: -344.591 where: short stacking energy: -126.648 Base-Backbone interact. energy: -0.587 local terms energy: -130.472973 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -381.182387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354239 (E_RNA) where: Base-Base interactions energy: -285.146 where: short stacking energy: -100.292 Base-Backbone interact. energy: -0.421 local terms energy: -103.787713 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 8.172 (S_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: 360 Temperature: 0.900000 Total energy: -590.198962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.198962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.298520 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -167.221 Base-Backbone interact. energy: -0.002 local terms energy: -164.026645 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -53.294 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -589.160048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.160048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.534574 (E_RNA) where: Base-Base interactions energy: -428.475 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.042 local terms energy: -161.017449 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.162 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -581.185367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306803 (E_RNA) where: Base-Base interactions energy: -415.594 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.000 local terms energy: -165.712379 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -581.246627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757820 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.244 local terms energy: -151.408776 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -52.172 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -553.114648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.114648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259001 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -148.363 Base-Backbone interact. energy: 4.740 local terms energy: -152.612660 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -43.897 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -514.945888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.945888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.127435 (E_RNA) where: Base-Base interactions energy: -374.232 where: short stacking energy: -142.744 Base-Backbone interact. energy: 0.324 local terms energy: -142.219421 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -37.886 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -515.643979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.643979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.441200 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -142.779 Base-Backbone interact. energy: -1.047 local terms energy: -126.823011 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -510.168439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.538067 (E_RNA) where: Base-Base interactions energy: -374.407 where: short stacking energy: -143.803 Base-Backbone interact. energy: 0.327 local terms energy: -138.458580 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -471.162612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.162612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.837197 (E_RNA) where: Base-Base interactions energy: -348.772 where: short stacking energy: -131.599 Base-Backbone interact. energy: -0.481 local terms energy: -124.112392 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -366.043716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.043716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.886459 (E_RNA) where: Base-Base interactions energy: -283.430 where: short stacking energy: -105.604 Base-Backbone interact. energy: 0.553 local terms energy: -96.009772 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 12.843 (S_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: 361 Temperature: 0.900000 Total energy: -582.854949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094024 (E_RNA) where: Base-Base interactions energy: -424.778 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.163 local terms energy: -158.153219 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.736 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -579.033062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.033062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.197366 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.002 local terms energy: -159.083682 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -582.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005921 (E_RNA) where: Base-Base interactions energy: -419.438 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.007 local terms energy: -163.560684 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -49.434 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: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -577.562258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812762 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.004 local terms energy: -157.978011 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -551.363952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.363952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441404 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -151.734 Base-Backbone interact. energy: 1.971 local terms energy: -147.716895 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -43.086 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: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -510.656436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.656436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.700825 (E_RNA) where: Base-Base interactions energy: -378.350 where: short stacking energy: -146.475 Base-Backbone interact. energy: 4.122 local terms energy: -138.472389 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -37.987 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -509.150511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.150511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.985349 (E_RNA) where: Base-Base interactions energy: -386.951 where: short stacking energy: -139.217 Base-Backbone interact. energy: -1.523 local terms energy: -121.984228 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -507.199721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.199721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.963979 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -131.657 Base-Backbone interact. energy: 1.396 local terms energy: -133.499721 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -41.341 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -480.312342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.312342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.113717 (E_RNA) where: Base-Base interactions energy: -355.014 where: short stacking energy: -123.451 Base-Backbone interact. energy: 2.712 local terms energy: -128.811841 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -36.137 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -393.981903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.981903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.916682 (E_RNA) where: Base-Base interactions energy: -287.090 where: short stacking energy: -102.281 Base-Backbone interact. energy: -0.240 local terms energy: -113.587187 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -590.152342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356385 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -161.460 Base-Backbone interact. energy: -0.000 local terms energy: -165.370033 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -52.571 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: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -585.180517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.463911 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -156.186988 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -578.051016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.051016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168837 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.633 local terms energy: -164.814800 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -581.972396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.972396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.188935 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.361 local terms energy: -153.792932 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -548.144761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.144761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327522 (E_RNA) where: Base-Base interactions energy: -407.499 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.417 local terms energy: -140.411803 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -491.807793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.791611 (E_RNA) where: Base-Base interactions energy: -372.587 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.181 local terms energy: -122.023667 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -521.217692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.217692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.917694 (E_RNA) where: Base-Base interactions energy: -398.613 where: short stacking energy: -148.954 Base-Backbone interact. energy: 1.656 local terms energy: -124.960526 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -523.921579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.921579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151526 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -142.147 Base-Backbone interact. energy: 1.637 local terms energy: -139.394886 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -474.474708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.474708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.843418 (E_RNA) where: Base-Base interactions energy: -357.723 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.489 local terms energy: -119.630949 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -389.496834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.496834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.941552 (E_RNA) where: Base-Base interactions energy: -299.142 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.182 local terms energy: -95.616635 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 5.445 (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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -593.944291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.976002 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.239 local terms energy: -168.482672 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -587.138468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.211122 (E_RNA) where: Base-Base interactions energy: -428.363 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.004 local terms energy: -159.367031 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.206294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.206294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519055 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.002 local terms energy: -170.317061 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -52.588 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: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -555.639513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.639513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974204 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -151.787 Base-Backbone interact. energy: 0.354 local terms energy: -145.006218 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -576.263623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.263623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.350802 (E_RNA) where: Base-Base interactions energy: -424.817 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.002 local terms energy: -151.531844 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -497.113497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.113497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.369741 (E_RNA) where: Base-Base interactions energy: -366.128 where: short stacking energy: -131.505 Base-Backbone interact. energy: -0.526 local terms energy: -132.716246 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -508.743650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.743650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848376 (E_RNA) where: Base-Base interactions energy: -370.473 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.049 local terms energy: -139.326494 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -487.059733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.059733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.044534 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -139.868 Base-Backbone interact. energy: 5.607 local terms energy: -125.311917 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -38.970 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -506.970327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.970327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.641080 (E_RNA) where: Base-Base interactions energy: -379.083 where: short stacking energy: -140.077 Base-Backbone interact. energy: 1.076 local terms energy: -130.636582 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -383.014786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.014786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.959705 (E_RNA) where: Base-Base interactions energy: -292.772 where: short stacking energy: -99.032 Base-Backbone interact. energy: 0.417 local terms energy: -103.605117 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 12.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -601.989036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.236547 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.588 local terms energy: -172.705356 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -595.044847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.380846 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.001 local terms energy: -168.138678 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -49.763 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: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -593.910815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.200059 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.003 local terms energy: -164.744621 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.063 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -555.729394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.729394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.074165 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.127 local terms energy: -152.151828 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -511.998146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.998146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398987 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -135.097 Base-Backbone interact. energy: 1.482 local terms energy: -134.276501 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -559.835686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.835686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.208700 (E_RNA) where: Base-Base interactions energy: -400.962 where: short stacking energy: -150.033 Base-Backbone interact. energy: -0.003 local terms energy: -159.243581 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -516.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257718 (E_RNA) where: Base-Base interactions energy: -380.173 where: short stacking energy: -135.552 Base-Backbone interact. energy: -0.791 local terms energy: -136.292972 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -41.939 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: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -488.842419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.842419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.703544 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -127.729 Base-Backbone interact. energy: 1.611 local terms energy: -139.814690 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -490.425938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.425938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.034875 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -138.936 Base-Backbone interact. energy: 0.032 local terms energy: -133.388093 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -419.035088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.035088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.670039 (E_RNA) where: Base-Base interactions energy: -308.705 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.593 local terms energy: -114.372015 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -600.703341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.703341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.122420 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.041 local terms energy: -167.027629 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -587.155220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.669821 (E_RNA) where: Base-Base interactions energy: -423.418 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.009 local terms energy: -164.242226 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -50.445 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -583.420271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.768860 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.001 local terms energy: -160.083951 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.938 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -549.885881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.885881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.489829 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.120 local terms energy: -148.397182 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -42.733 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -507.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.870147 (E_RNA) where: Base-Base interactions energy: -374.512 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.332 local terms energy: -135.026163 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -35.592 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: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -569.586454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.081180 (E_RNA) where: Base-Base interactions energy: -416.985 where: short stacking energy: -157.174 Base-Backbone interact. energy: -0.587 local terms energy: -152.509394 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -528.652048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.652048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.216467 (E_RNA) where: Base-Base interactions energy: -388.292 where: short stacking energy: -143.037 Base-Backbone interact. energy: 0.652 local terms energy: -141.576405 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -43.120 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: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -508.929006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.929006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.883056 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -140.788 Base-Backbone interact. energy: 2.383 local terms energy: -138.306843 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -488.718666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.146222 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -130.309 Base-Backbone interact. energy: 1.114 local terms energy: -129.999596 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -397.527489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.527489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.991427 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -100.893 Base-Backbone interact. energy: 1.614 local terms energy: -111.573979 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 8.464 (S_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: 366 Temperature: 0.900000 Total energy: -599.399624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.399624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719791 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.001 local terms energy: -169.370284 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.436 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -588.278443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.278443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286917 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.011 local terms energy: -163.005752 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -582.351197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550306 (E_RNA) where: Base-Base interactions energy: -433.032 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.001 local terms energy: -149.517327 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.071 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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -546.273328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.273328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763499 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.088 local terms energy: -137.504822 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -44.655 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: 366 Temperature: 1.100000 Total energy: -565.458344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.633809 (E_RNA) where: Base-Base interactions energy: -411.489 where: short stacking energy: -152.327 Base-Backbone interact. energy: -0.589 local terms energy: -153.556169 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -47.777 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: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -496.310124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.310124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.252890 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -125.186 Base-Backbone interact. energy: 4.886 local terms energy: -134.535534 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -503.320894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.320894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.975285 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -132.991 Base-Backbone interact. energy: -0.054 local terms energy: -134.021863 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -532.821282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.821282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.177305 (E_RNA) where: Base-Base interactions energy: -399.582 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.393 local terms energy: -133.202797 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -496.545934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.545934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.952263 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -128.069 Base-Backbone interact. energy: -0.502 local terms energy: -127.580059 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -36.667 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -404.393189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.393189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.993921 (E_RNA) where: Base-Base interactions energy: -291.614 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.244 local terms energy: -120.135673 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -600.523610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939247 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.004 local terms energy: -171.422189 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -52.373 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: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -582.755192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.755192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940145 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.026 local terms energy: -160.616011 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -582.444646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.444646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813525 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.125 local terms energy: -158.390634 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.079 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -587.629077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738851 (E_RNA) where: Base-Base interactions energy: -435.468 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.005 local terms energy: -152.265395 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -521.054222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.054222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466782 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -141.705 Base-Backbone interact. energy: 3.945 local terms energy: -142.958734 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -519.379598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.065250 (E_RNA) where: Base-Base interactions energy: -382.191 where: short stacking energy: -135.997 Base-Backbone interact. energy: 0.545 local terms energy: -138.418772 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -482.805025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.803785 (E_RNA) where: Base-Base interactions energy: -366.231 where: short stacking energy: -132.155 Base-Backbone interact. energy: 1.119 local terms energy: -118.692260 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -512.761804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.761804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.313100 (E_RNA) where: Base-Base interactions energy: -380.550 where: short stacking energy: -140.428 Base-Backbone interact. energy: -0.553 local terms energy: -132.209581 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -503.034224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.034224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.595719 (E_RNA) where: Base-Base interactions energy: -379.166 where: short stacking energy: -135.362 Base-Backbone interact. energy: 2.652 local terms energy: -128.082422 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -424.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.658683 (E_RNA) where: Base-Base interactions energy: -310.934 where: short stacking energy: -107.615 Base-Backbone interact. energy: 3.319 local terms energy: -126.976685 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.239611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.239611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.887924 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.001 local terms energy: -173.483580 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -584.763612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035509 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.003 local terms energy: -166.506824 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.046 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -584.540474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758749 (E_RNA) where: Base-Base interactions energy: -422.273 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.177 local terms energy: -162.309583 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -572.562088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747506 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.001 local terms energy: -160.650305 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -529.525385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824851 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -147.261 Base-Backbone interact. energy: 1.467 local terms energy: -134.444311 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.964 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -523.188017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650907 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.190 local terms energy: -130.386554 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -513.785535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.785535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597051 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -142.943 Base-Backbone interact. energy: -0.097 local terms energy: -139.158252 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -497.937785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.937785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.825150 (E_RNA) where: Base-Base interactions energy: -364.349 where: short stacking energy: -135.575 Base-Backbone interact. energy: 1.097 local terms energy: -136.652353 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -523.420094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.153757 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -144.293 Base-Backbone interact. energy: 2.101 local terms energy: -142.471262 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -423.158604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.158604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.889045 (E_RNA) where: Base-Base interactions energy: -294.086 where: short stacking energy: -102.534 Base-Backbone interact. energy: 0.520 local terms energy: -136.322890 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -592.620492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793178 (E_RNA) where: Base-Base interactions energy: -430.549 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.002 local terms energy: -162.242661 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -581.667131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116095 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.003 local terms energy: -162.814290 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -575.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311070 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -155.544 Base-Backbone interact. energy: -0.001 local terms energy: -162.337132 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.935 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: 369 Temperature: 1.050000 Total energy: -570.798915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230321 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -160.829 Base-Backbone interact. energy: -0.157 local terms energy: -154.485700 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -522.154058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.154058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.910264 (E_RNA) where: Base-Base interactions energy: -381.679 where: short stacking energy: -136.915 Base-Backbone interact. energy: 0.389 local terms energy: -141.620320 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -543.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829393 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -152.618 Base-Backbone interact. energy: -0.050 local terms energy: -141.661653 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -514.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.144138 (E_RNA) where: Base-Base interactions energy: -376.018 where: short stacking energy: -137.438 Base-Backbone interact. energy: 0.534 local terms energy: -139.660325 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -499.159620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.159620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.431017 (E_RNA) where: Base-Base interactions energy: -371.161 where: short stacking energy: -133.087 Base-Backbone interact. energy: 0.536 local terms energy: -128.806015 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -40.143 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: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -471.552629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.552629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.843985 (E_RNA) where: Base-Base interactions energy: -351.027 where: short stacking energy: -129.380 Base-Backbone interact. energy: 0.448 local terms energy: -123.936764 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -459.976721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.065767 (E_RNA) where: Base-Base interactions energy: -341.807 where: short stacking energy: -126.418 Base-Backbone interact. energy: -0.295 local terms energy: -118.964604 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -34.178 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: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -595.187586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381894 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.082 local terms energy: -171.940997 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.760 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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -577.917404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.917404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.725210 (E_RNA) where: Base-Base interactions energy: -421.304 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.002 local terms energy: -157.418511 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.653 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -587.312532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.312532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453624 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.002 local terms energy: -161.471925 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -576.941146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.074641 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.413 local terms energy: -147.663193 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.996 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: 370 Temperature: 1.100000 Total energy: -555.560397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.560397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928114 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -158.864 Base-Backbone interact. energy: -0.457 local terms energy: -142.383170 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -46.577 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -520.751117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.751117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.275211 (E_RNA) where: Base-Base interactions energy: -398.766 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.067 local terms energy: -122.441420 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -526.971487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.971487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.714223 (E_RNA) where: Base-Base interactions energy: -384.365 where: short stacking energy: -147.721 Base-Backbone interact. energy: 0.383 local terms energy: -143.732590 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -41.756 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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -510.539440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.539440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465911 (E_RNA) where: Base-Base interactions energy: -378.422 where: short stacking energy: -143.082 Base-Backbone interact. energy: -1.169 local terms energy: -131.875263 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -484.591396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.591396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886078 (E_RNA) where: Base-Base interactions energy: -360.346 where: short stacking energy: -138.275 Base-Backbone interact. energy: 1.923 local terms energy: -128.003916 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -469.200688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.746482 (E_RNA) where: Base-Base interactions energy: -344.785 where: short stacking energy: -118.951 Base-Backbone interact. energy: -0.146 local terms energy: -125.815402 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -37.151 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -595.408085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638291 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.348 local terms energy: -162.004893 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -584.031252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.366494 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.001 local terms energy: -161.929989 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -575.097593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.097593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497765 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.011 local terms energy: -161.052204 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -574.364670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.364670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.227622 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.238 local terms energy: -164.239740 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.673 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -557.850309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042998 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.225 local terms energy: -147.011440 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -531.099051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.099051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.284899 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -149.613 Base-Backbone interact. energy: 3.187 local terms energy: -137.094711 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -40.977 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -515.573496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.573496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.214075 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -142.813 Base-Backbone interact. energy: 0.783 local terms energy: -141.830429 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -45.565 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -491.568384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.568384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.536746 (E_RNA) where: Base-Base interactions energy: -359.660 where: short stacking energy: -128.097 Base-Backbone interact. energy: -0.888 local terms energy: -132.988556 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -477.043387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.043387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.942567 (E_RNA) where: Base-Base interactions energy: -363.762 where: short stacking energy: -123.133 Base-Backbone interact. energy: 1.203 local terms energy: -119.242506 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -468.349920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.349920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.105628 (E_RNA) where: Base-Base interactions energy: -354.395 where: short stacking energy: -135.965 Base-Backbone interact. energy: -1.038 local terms energy: -116.672919 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -35.916 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: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -598.714936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.714936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302764 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.034 local terms energy: -170.800581 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -585.728468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903969 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.003 local terms energy: -154.901310 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -49.199 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: 372 Temperature: 1.000000 Total energy: -582.392046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.709042 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.001 local terms energy: -164.704423 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -568.690473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.690473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920675 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -162.234 Base-Backbone interact. energy: -0.021 local terms energy: -153.464853 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.957 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -569.390521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790313 (E_RNA) where: Base-Base interactions energy: -411.746 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.454955 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -522.793984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.793984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343340 (E_RNA) where: Base-Base interactions energy: -387.962 where: short stacking energy: -147.083 Base-Backbone interact. energy: 0.814 local terms energy: -136.195073 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -507.641216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.641216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.689391 (E_RNA) where: Base-Base interactions energy: -374.809 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.469 local terms energy: -134.411750 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -515.978322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.978322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480362 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -139.193 Base-Backbone interact. energy: 2.123 local terms energy: -136.010282 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -478.942721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.942721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.793717 (E_RNA) where: Base-Base interactions energy: -344.566 where: short stacking energy: -132.986 Base-Backbone interact. energy: -1.670 local terms energy: -134.702266 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -449.926200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.926200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.083898 (E_RNA) where: Base-Base interactions energy: -337.763 where: short stacking energy: -129.618 Base-Backbone interact. energy: -0.413 local terms energy: -115.908197 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -591.719607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.719607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796327 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -158.815 Base-Backbone interact. energy: 0.561 local terms energy: -170.055483 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -36.123 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.990 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: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -576.790591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.790591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021303 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -161.284 Base-Backbone interact. energy: 0.500 local terms energy: -149.385055 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -44.928 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -579.334759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.865662 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.041 local terms energy: -161.648843 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -569.571793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067370 (E_RNA) where: Base-Base interactions energy: -413.574 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.038 local terms energy: -156.455460 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.607 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -571.202951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.202951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569922 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.002 local terms energy: -156.856960 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -530.026854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.026854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.211089 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -135.879 Base-Backbone interact. energy: 3.603 local terms energy: -148.553146 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -42.689 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -507.259582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.655987 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -137.529 Base-Backbone interact. energy: 1.805 local terms energy: -132.607450 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -39.197 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -508.456581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.456581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082068 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.865 local terms energy: -130.563951 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -499.757208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.757208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957345 (E_RNA) where: Base-Base interactions energy: -374.152 where: short stacking energy: -137.681 Base-Backbone interact. energy: -0.058 local terms energy: -126.747574 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -40.279 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: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -493.010679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.010679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.573424 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -138.515 Base-Backbone interact. energy: 2.721 local terms energy: -128.815778 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -36.758 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -594.445776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.557020 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -163.993 Base-Backbone interact. energy: 0.370 local terms energy: -169.923787 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.789 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: 374 Temperature: 0.950000 Total energy: -588.940226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.940226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.051868 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.000 local terms energy: -157.835308 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -576.765240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047793 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -164.919 Base-Backbone interact. energy: -0.003 local terms energy: -148.114896 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -582.157625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.157625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323302 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.001 local terms energy: -160.848854 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -50.224 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -568.317719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.455200 (E_RNA) where: Base-Base interactions energy: -415.961 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.169 local terms energy: -152.325017 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.665 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -530.413803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.413803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.197317 (E_RNA) where: Base-Base interactions energy: -391.941 where: short stacking energy: -143.248 Base-Backbone interact. energy: -1.256 local terms energy: -138.000246 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -511.945530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.945530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.226055 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -142.286 Base-Backbone interact. energy: -0.109 local terms energy: -131.175985 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -515.058245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.058245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735723 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -145.460 Base-Backbone interact. energy: 1.262 local terms energy: -140.927090 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -485.203297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.203297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.868422 (E_RNA) where: Base-Base interactions energy: -359.529 where: short stacking energy: -134.977 Base-Backbone interact. energy: -0.119 local terms energy: -126.219596 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -499.414304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.414304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.842484 (E_RNA) where: Base-Base interactions energy: -365.581 where: short stacking energy: -125.215 Base-Backbone interact. energy: -0.112 local terms energy: -134.149562 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -41.208 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: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -593.933550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.933550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173192 (E_RNA) where: Base-Base interactions energy: -431.156 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.122 local terms energy: -162.894769 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -52.409 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: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -587.205558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321446 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.008 local terms energy: -165.305247 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.122 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: 375 Temperature: 1.000000 Total energy: -584.536868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.536868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697497 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.000 local terms energy: -151.712704 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.786236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937581 (E_RNA) where: Base-Base interactions energy: -421.481 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.043 local terms energy: -156.671996 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -566.379105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.379105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.556578 (E_RNA) where: Base-Base interactions energy: -421.655 where: short stacking energy: -162.832 Base-Backbone interact. energy: -0.002 local terms energy: -144.900497 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -49.088 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -518.003414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.003414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.170014 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -142.137 Base-Backbone interact. energy: 0.228 local terms energy: -126.230031 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -505.255837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.255837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.346008 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -133.875 Base-Backbone interact. energy: -1.136 local terms energy: -136.133517 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -510.639054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.639054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.735334 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -145.142 Base-Backbone interact. energy: 0.038 local terms energy: -130.631570 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -471.337557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.337557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.943854 (E_RNA) where: Base-Base interactions energy: -344.137 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.310 local terms energy: -131.497330 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -499.614252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.614252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506963 (E_RNA) where: Base-Base interactions energy: -366.011 where: short stacking energy: -139.773 Base-Backbone interact. energy: 2.343 local terms energy: -138.838726 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -36.240 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -593.025885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.025885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351033 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.002 local terms energy: -165.105523 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -591.105482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.105482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.280343 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -161.036 Base-Backbone interact. energy: 0.099 local terms energy: -169.546841 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.175 (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: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -577.128224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.128224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361624 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.001 local terms energy: -165.031762 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.001 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -574.427751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.427751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918554 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.001 local terms energy: -152.872119 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -562.052252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.052252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840295 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.004 local terms energy: -149.613708 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -523.628820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.060246 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -137.633 Base-Backbone interact. energy: 2.501 local terms energy: -141.378899 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -521.899018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403636 (E_RNA) where: Base-Base interactions energy: -384.582 where: short stacking energy: -136.088 Base-Backbone interact. energy: -0.001 local terms energy: -142.353801 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -506.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939478 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -130.374 Base-Backbone interact. energy: -0.866 local terms energy: -140.352568 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.445 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -483.318679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.207550 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -136.126 Base-Backbone interact. energy: 1.413 local terms energy: -127.943170 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -497.795636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.795636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.127869 (E_RNA) where: Base-Base interactions energy: -372.518 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.051 local terms energy: -125.559356 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -44.011 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -597.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.811640 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.122 local terms energy: -157.671984 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.755 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -584.366575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.885254 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.123 local terms energy: -166.047306 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.332 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: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -589.521908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.952338 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.004 local terms energy: -159.849629 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -568.876478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.234755 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.002 local terms energy: -153.465999 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -569.949702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.949702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286879 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.003 local terms energy: -158.155637 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -524.425295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.425295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.022225 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -149.446 Base-Backbone interact. energy: -0.046 local terms energy: -137.629094 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -509.759159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091440 (E_RNA) where: Base-Base interactions energy: -378.675 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.512 local terms energy: -132.904766 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -495.458313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.458313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.900102 (E_RNA) where: Base-Base interactions energy: -366.256 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.838 local terms energy: -129.687105 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -474.560374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383527 (E_RNA) where: Base-Base interactions energy: -357.921 where: short stacking energy: -126.473 Base-Backbone interact. energy: 2.688 local terms energy: -120.150394 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -35.629 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: 377 Temperature: 1.350000 Total energy: -501.695899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.695899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.195700 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.003 local terms energy: -133.425752 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -598.659759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.659759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.871809 (E_RNA) where: Base-Base interactions energy: -429.205 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.277 local terms energy: -169.389576 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -37.353 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -587.270417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.094261 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.006 local terms energy: -164.282153 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -579.308251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.308251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359467 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.009 local terms energy: -149.471288 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -575.496813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326951 (E_RNA) where: Base-Base interactions energy: -422.494 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.002 local terms energy: -154.900263 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -582.240665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.481342 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.001 local terms energy: -159.348278 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -525.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.407437 (E_RNA) where: Base-Base interactions energy: -381.982 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.039 local terms energy: -145.284700 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -501.411813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980991 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -137.250 Base-Backbone interact. energy: 1.389 local terms energy: -137.444244 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -500.144655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.850847 (E_RNA) where: Base-Base interactions energy: -372.756 where: short stacking energy: -130.481 Base-Backbone interact. energy: 0.362 local terms energy: -128.653599 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -487.427201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.427201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.670467 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -130.087 Base-Backbone interact. energy: -0.593 local terms energy: -119.806786 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -494.523162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.523162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.931216 (E_RNA) where: Base-Base interactions energy: -371.913 where: short stacking energy: -138.266 Base-Backbone interact. energy: 0.239 local terms energy: -123.686551 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -600.043207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.444339 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.000 local terms energy: -174.416319 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -591.449191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.449191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.584801 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.001 local terms energy: -168.659966 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -584.451084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.451084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098428 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.003 local terms energy: -158.969420 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -577.349910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583073 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.002 local terms energy: -164.230998 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -51.445 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -566.482464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.482464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653684 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.004 local terms energy: -146.028327 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -535.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.352095 (E_RNA) where: Base-Base interactions energy: -393.288 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.015 local terms energy: -142.048475 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -491.033091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.111948 (E_RNA) where: Base-Base interactions energy: -372.529 where: short stacking energy: -135.439 Base-Backbone interact. energy: 1.260 local terms energy: -121.843284 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -501.076695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.076695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.768869 (E_RNA) where: Base-Base interactions energy: -386.421 where: short stacking energy: -145.859 Base-Backbone interact. energy: 2.464 local terms energy: -118.142018 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.692 (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: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -475.152806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.152806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.151963 (E_RNA) where: Base-Base interactions energy: -354.792 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.649 local terms energy: -120.710727 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -492.359697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.359697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.751907 (E_RNA) where: Base-Base interactions energy: -363.588 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.043 local terms energy: -130.121770 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -40.328 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: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -587.814436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.041005 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.010 local terms energy: -159.020944 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -593.953623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039099 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -175.631 Base-Backbone interact. energy: -0.001 local terms energy: -155.476361 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -575.931320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.292999 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.000 local terms energy: -158.554694 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -578.064590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118847 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.000 local terms energy: -161.075244 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -537.892087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.892087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.674441 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -143.395 Base-Backbone interact. energy: -0.031 local terms energy: -140.880117 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -42.451 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: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -547.170644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.568594 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.004 local terms energy: -138.853392 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -47.391 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -506.128866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.128866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.618909 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -131.419 Base-Backbone interact. energy: 2.246 local terms energy: -143.172403 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -501.388117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.388117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034964 (E_RNA) where: Base-Base interactions energy: -378.729 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.209 local terms energy: -123.407863 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -492.021632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.021632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972974 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -131.441 Base-Backbone interact. energy: 1.967 local terms energy: -139.695461 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -468.759563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.759563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.242754 (E_RNA) where: Base-Base interactions energy: -327.684 where: short stacking energy: -121.839 Base-Backbone interact. energy: 0.341 local terms energy: -143.899479 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -40.710 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: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -601.351081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.351081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.599205 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.000 local terms energy: -176.630303 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -587.407512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.407512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659628 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.000 local terms energy: -163.788134 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -572.461060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.051149 (E_RNA) where: Base-Base interactions energy: -421.184 where: short stacking energy: -160.735 Base-Backbone interact. energy: -0.005 local terms energy: -151.862033 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -575.335808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565295 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.010 local terms energy: -160.174090 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.193 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -534.707628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.707628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.321225 (E_RNA) where: Base-Base interactions energy: -393.443 where: short stacking energy: -151.851 Base-Backbone interact. energy: 3.274 local terms energy: -145.152801 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -44.067 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: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -571.449621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.449621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618587 (E_RNA) where: Base-Base interactions energy: -424.343 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.001 local terms energy: -147.274521 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -505.908823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.908823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.266879 (E_RNA) where: Base-Base interactions energy: -374.435 where: short stacking energy: -137.079 Base-Backbone interact. energy: -0.459 local terms energy: -132.185936 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -504.088714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.088714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.654239 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -142.954 Base-Backbone interact. energy: -0.040 local terms energy: -121.387688 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -487.681486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.681486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.095765 (E_RNA) where: Base-Base interactions energy: -375.004 where: short stacking energy: -130.141 Base-Backbone interact. energy: 0.233 local terms energy: -114.148068 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -483.269366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.269366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314612 (E_RNA) where: Base-Base interactions energy: -353.340 where: short stacking energy: -127.795 Base-Backbone interact. energy: -0.748 local terms energy: -131.226497 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -600.793501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.017944 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.001 local terms energy: -167.551143 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -585.224378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.224378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513294 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.000 local terms energy: -161.526911 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -584.443377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.780348 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.001 local terms energy: -167.295274 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.479 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: 382 Temperature: 1.050000 Total energy: -570.850997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.850997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195189 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.042 local terms energy: -163.835726 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -47.727 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: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -567.582397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.021888 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.001 local terms energy: -149.114266 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -526.485371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.485371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978671 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.065 local terms energy: -134.880423 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -512.898180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.324037 (E_RNA) where: Base-Base interactions energy: -376.997 where: short stacking energy: -142.471 Base-Backbone interact. energy: 0.077 local terms energy: -136.827822 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -500.425163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.425163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.686777 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -139.670 Base-Backbone interact. energy: 1.537 local terms energy: -128.815440 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -470.107470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.107470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.478140 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -134.223 Base-Backbone interact. energy: 0.180 local terms energy: -108.588600 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -37.476 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: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -481.854215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.854215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.881754 (E_RNA) where: Base-Base interactions energy: -355.691 where: short stacking energy: -127.450 Base-Backbone interact. energy: 2.425 local terms energy: -129.615128 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -590.114535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445541 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.011 local terms energy: -155.916759 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.305 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -599.443135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.443135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.026535 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.000 local terms energy: -165.648592 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -575.217651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478731 (E_RNA) where: Base-Base interactions energy: -411.252 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.010 local terms energy: -164.217028 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -586.260397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.260397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471586 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.009 local terms energy: -157.686476 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -50.565 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: 383 Temperature: 1.100000 Total energy: -555.263917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.263917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.471093 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.007 local terms energy: -145.565132 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -46.773 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -524.674544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.180621 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -147.895 Base-Backbone interact. energy: 1.257 local terms energy: -134.624771 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -43.931 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -509.915784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.915784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.010037 (E_RNA) where: Base-Base interactions energy: -383.724 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.063 local terms energy: -127.955853 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -492.487705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.487705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.547783 (E_RNA) where: Base-Base interactions energy: -362.178 where: short stacking energy: -130.339 Base-Backbone interact. energy: 1.600 local terms energy: -135.970494 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -483.903717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.903717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.528091 (E_RNA) where: Base-Base interactions energy: -364.360 where: short stacking energy: -133.363 Base-Backbone interact. energy: 0.988 local terms energy: -121.156208 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -40.782 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: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -472.869741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.869741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.191900 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -124.314 Base-Backbone interact. energy: 0.943 local terms energy: -139.464268 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -39.139 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: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -600.772261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858710 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.075 local terms energy: -170.378960 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.763 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -589.316862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528660 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.420 local terms energy: -159.906081 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -581.522560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.522560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630363 (E_RNA) where: Base-Base interactions energy: -419.422 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.001 local terms energy: -162.206945 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -581.208000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.218696 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -158.859 Base-Backbone interact. energy: -0.005 local terms energy: -162.182559 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -559.531736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.710799 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.446 local terms energy: -138.237030 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -524.068744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.068744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.288126 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -145.603 Base-Backbone interact. energy: 0.762 local terms energy: -134.101871 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -41.951 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: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -526.103570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.103570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.809207 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.011 local terms energy: -141.348788 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -487.353334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.353334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.518652 (E_RNA) where: Base-Base interactions energy: -361.724 where: short stacking energy: -136.529 Base-Backbone interact. energy: 0.624 local terms energy: -127.418415 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -485.310366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.040090 (E_RNA) where: Base-Base interactions energy: -354.110 where: short stacking energy: -128.287 Base-Backbone interact. energy: 4.658 local terms energy: -137.587546 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -35.885 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: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -460.309479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.309479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306497 (E_RNA) where: Base-Base interactions energy: -335.829 where: short stacking energy: -132.093 Base-Backbone interact. energy: 0.783 local terms energy: -128.260520 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -591.607016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.607016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.951611 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.003 local terms energy: -162.347947 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.614 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -590.699121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.699121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821098 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.708 local terms energy: -164.254901 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -584.640918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.640918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933812 (E_RNA) where: Base-Base interactions energy: -426.053 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.000 local terms energy: -158.880678 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.675 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -570.375292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988906 (E_RNA) where: Base-Base interactions energy: -417.432 where: short stacking energy: -158.736 Base-Backbone interact. energy: -0.631 local terms energy: -152.925876 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -48.098 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: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -574.078584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.078584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908920 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.001 local terms energy: -164.253218 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -51.741 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: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -549.697194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.697194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814000 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.002 local terms energy: -131.055013 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -514.016744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.154378 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -142.185 Base-Backbone interact. energy: 0.072 local terms energy: -119.427071 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -474.891577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.891577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.180334 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -126.469 Base-Backbone interact. energy: -0.699 local terms energy: -109.332533 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.831 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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -479.618098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.618098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.910551 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -129.313 Base-Backbone interact. energy: -1.054 local terms energy: -127.685479 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -37.523 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: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -442.540177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.540177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.736263 (E_RNA) where: Base-Base interactions energy: -330.973 where: short stacking energy: -121.526 Base-Backbone interact. energy: -1.029 local terms energy: -112.734324 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -596.977687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308336 (E_RNA) where: Base-Base interactions energy: -435.383 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -161.924939 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.082 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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -590.272688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.272688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481909 (E_RNA) where: Base-Base interactions energy: -427.952 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.001 local terms energy: -162.528256 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -578.178287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.178287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267440 (E_RNA) where: Base-Base interactions energy: -421.370 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.033 local terms energy: -156.864209 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -576.610327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852352 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.008 local terms energy: -155.974271 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.113 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: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -568.398529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.398529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.882934 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.002 local terms energy: -156.262571 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -560.444774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.444774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829610 (E_RNA) where: Base-Base interactions energy: -411.237 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.075 local terms energy: -149.517837 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -499.528118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.528118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.567461 (E_RNA) where: Base-Base interactions energy: -366.599 where: short stacking energy: -138.469 Base-Backbone interact. energy: -0.941 local terms energy: -135.027202 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -505.242722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.242722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944481 (E_RNA) where: Base-Base interactions energy: -369.437 where: short stacking energy: -140.592 Base-Backbone interact. energy: 2.601 local terms energy: -139.109400 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -41.712 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: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -466.964731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.964731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.231638 (E_RNA) where: Base-Base interactions energy: -348.687 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.044 local terms energy: -122.500830 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -477.533220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.533220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354993 (E_RNA) where: Base-Base interactions energy: -350.915 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.005 local terms energy: -131.435304 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -596.517474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.517474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.712859 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.001 local terms energy: -158.698291 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -576.797577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.797577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015280 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.415 local terms energy: -163.549727 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -578.258059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444893 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.004 local terms energy: -158.531698 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -572.145844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.145844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.377085 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.002 local terms energy: -160.911583 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -569.408814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.408814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654636 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -152.840 Base-Backbone interact. energy: -0.005 local terms energy: -150.300624 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -555.996168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412064 (E_RNA) where: Base-Base interactions energy: -404.159 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.007 local terms energy: -152.246310 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -509.571322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.210249 (E_RNA) where: Base-Base interactions energy: -383.146 where: short stacking energy: -139.031 Base-Backbone interact. energy: -0.468 local terms energy: -126.596191 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.324 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: 387 Temperature: 1.250000 Total energy: -500.601400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.601400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.069198 (E_RNA) where: Base-Base interactions energy: -374.402 where: short stacking energy: -134.955 Base-Backbone interact. energy: 1.063 local terms energy: -127.729995 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -37.482 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -479.115316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.624072 (E_RNA) where: Base-Base interactions energy: -359.449 where: short stacking energy: -137.496 Base-Backbone interact. energy: 1.018 local terms energy: -122.193191 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -36.790 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -476.511069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169436 (E_RNA) where: Base-Base interactions energy: -353.810 where: short stacking energy: -139.777 Base-Backbone interact. energy: -0.096 local terms energy: -124.263314 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -595.961633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.961633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318345 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.001 local terms energy: -155.940267 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -590.757555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194981 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -169.562980 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -577.933418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.933418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.662958 (E_RNA) where: Base-Base interactions energy: -416.527 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.123 local terms energy: -162.012951 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.348 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: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -581.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783505 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.290 local terms energy: -162.023585 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -563.270253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.708286 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.018 local terms energy: -152.412495 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -555.940337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.131289 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.016 local terms energy: -150.436506 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -521.282593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.282593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780688 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -145.574 Base-Backbone interact. energy: 2.001 local terms energy: -140.001366 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -486.020483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.020483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.787477 (E_RNA) where: Base-Base interactions energy: -369.223 where: short stacking energy: -140.704 Base-Backbone interact. energy: -1.001 local terms energy: -116.564398 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -38.082 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: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -495.246244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.246244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.100301 (E_RNA) where: Base-Base interactions energy: -380.303 where: short stacking energy: -142.290 Base-Backbone interact. energy: 3.049 local terms energy: -118.846142 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -39.044 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -466.307681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.307681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.608826 (E_RNA) where: Base-Base interactions energy: -340.328 where: short stacking energy: -123.125 Base-Backbone interact. energy: -0.813 local terms energy: -128.468650 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -594.179705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253730 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -168.790 Base-Backbone interact. energy: -0.001 local terms energy: -166.775240 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.573677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.849270 (E_RNA) where: Base-Base interactions energy: -429.218 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.000 local terms energy: -166.630675 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -36.574 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.666 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -571.510165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.510165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.731201 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.043 local terms energy: -159.844756 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -574.556707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838799 (E_RNA) where: Base-Base interactions energy: -421.031 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.594 local terms energy: -153.213304 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -51.378 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: 389 Temperature: 1.100000 Total energy: -562.325619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.325619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201049 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.013 local terms energy: -158.523709 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -564.927202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.108585 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.005 local terms energy: -144.968185 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -512.186679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.186679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.397768 (E_RNA) where: Base-Base interactions energy: -372.111 where: short stacking energy: -140.608 Base-Backbone interact. energy: -0.063 local terms energy: -140.223795 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -509.406669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.406669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.679703 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -144.361 Base-Backbone interact. energy: 0.567 local terms energy: -136.474138 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -471.490630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.490630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.663342 (E_RNA) where: Base-Base interactions energy: -347.492 where: short stacking energy: -125.841 Base-Backbone interact. energy: 1.958 local terms energy: -127.129506 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.937 Dist. restrs. and SS energy: 1.173 (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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -479.857313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.857313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.115348 (E_RNA) where: Base-Base interactions energy: -349.749 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.139 local terms energy: -131.228120 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -38.090 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: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -601.720285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.720285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857468 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.010 local terms energy: -173.610746 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -51.955 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: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -590.677641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.677641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228749 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.575 local terms energy: -165.268385 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -52.168 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: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -581.538253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.538253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.676746 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.001 local terms energy: -155.490760 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.217 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -573.650009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178769 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.289 local terms energy: -157.310760 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -570.951795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.167457 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.140 local terms energy: -153.293337 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -47.869 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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -563.797097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.797097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127696 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.016 local terms energy: -151.506026 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.902 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -524.199158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.703414 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -132.259 Base-Backbone interact. energy: 1.267 local terms energy: -145.226722 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -38.936 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: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -495.153592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.153592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042109 (E_RNA) where: Base-Base interactions energy: -373.927 where: short stacking energy: -135.380 Base-Backbone interact. energy: 0.985 local terms energy: -123.099660 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -467.563543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.111228 (E_RNA) where: Base-Base interactions energy: -348.501 where: short stacking energy: -127.862 Base-Backbone interact. energy: 5.362 local terms energy: -124.971990 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -36.461 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: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -479.285697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.285697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.603349 (E_RNA) where: Base-Base interactions energy: -355.628 where: short stacking energy: -127.830 Base-Backbone interact. energy: 1.496 local terms energy: -126.470616 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -592.085108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.085108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.326796 (E_RNA) where: Base-Base interactions energy: -430.850 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.123 local terms energy: -161.353722 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -585.821329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.201854 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.001 local terms energy: -160.980950 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -48.349 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: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -585.794123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.014763 (E_RNA) where: Base-Base interactions energy: -421.527 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.003 local terms energy: -164.485086 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -577.026323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416994 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.028 local terms energy: -162.381760 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.772 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: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -562.612822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.918966 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.002 local terms energy: -158.740398 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -556.573894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.992147 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.002 local terms energy: -138.852231 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -530.586141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.586141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.952217 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.052 local terms energy: -144.620237 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -41.587 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -474.506320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.506320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.233023 (E_RNA) where: Base-Base interactions energy: -350.577 where: short stacking energy: -127.462 Base-Backbone interact. energy: -0.501 local terms energy: -125.154349 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -498.405799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.405799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.172749 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -136.317 Base-Backbone interact. energy: 0.896 local terms energy: -131.677820 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -480.849238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.849238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.354363 (E_RNA) where: Base-Base interactions energy: -352.901 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.010 local terms energy: -128.463201 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -593.705180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.705180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894543 (E_RNA) where: Base-Base interactions energy: -426.166 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.158 local terms energy: -167.570675 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.480 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: 392 Temperature: 0.950000 Total energy: -590.431024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734293 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.248 local terms energy: -162.644239 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -583.060132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339666 (E_RNA) where: Base-Base interactions energy: -433.365 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.001 local terms energy: -149.973936 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -47.522 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -574.556865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.154740 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -167.482 Base-Backbone interact. energy: 0.985 local terms energy: -157.704801 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -568.527933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.527933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.751678 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.003 local terms energy: -158.887103 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -52.320 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: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -555.206605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.206605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.763021 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.791 local terms energy: -150.411867 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -514.585833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.585833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.131189 (E_RNA) where: Base-Base interactions energy: -376.442 where: short stacking energy: -141.615 Base-Backbone interact. energy: -0.013 local terms energy: -139.197362 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -481.495991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.495991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.036461 (E_RNA) where: Base-Base interactions energy: -355.319 where: short stacking energy: -125.624 Base-Backbone interact. energy: 1.050 local terms energy: -127.766967 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -39.128 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -495.266376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.266376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.334015 (E_RNA) where: Base-Base interactions energy: -364.464 where: short stacking energy: -134.534 Base-Backbone interact. energy: -0.110 local terms energy: -131.760392 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -38.874 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: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -446.713647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.410413 (E_RNA) where: Base-Base interactions energy: -343.168 where: short stacking energy: -129.754 Base-Backbone interact. energy: -0.026 local terms energy: -110.216152 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -596.449532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.677325 (E_RNA) where: Base-Base interactions energy: -429.697 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.242 local terms energy: -166.738399 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -588.791939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.791939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180253 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.042 local terms energy: -155.459996 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -581.806918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133553 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.004 local terms energy: -162.246501 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -573.277104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.277104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.409110 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.009 local terms energy: -150.868521 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -562.841547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566698 (E_RNA) where: Base-Base interactions energy: -417.810 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.002 local terms energy: -145.754267 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -559.675104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.955300 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.002 local terms energy: -166.474434 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.925 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: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -515.312256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618903 (E_RNA) where: Base-Base interactions energy: -391.513 where: short stacking energy: -142.673 Base-Backbone interact. energy: 0.329 local terms energy: -124.435193 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -38.740 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -518.321840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.321840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.353578 (E_RNA) where: Base-Base interactions energy: -385.801 where: short stacking energy: -148.913 Base-Backbone interact. energy: 5.940 local terms energy: -139.810097 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -479.983181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.983181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031277 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -127.038 Base-Backbone interact. energy: 1.006 local terms energy: -127.780382 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -469.441927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.499393 (E_RNA) where: Base-Base interactions energy: -339.156 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.039 local terms energy: -136.303848 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -587.713078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.713078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.936083 (E_RNA) where: Base-Base interactions energy: -423.037 where: short stacking energy: -160.465 Base-Backbone interact. energy: -0.575 local terms energy: -164.324537 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -587.388289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.388289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.587720 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.007 local terms energy: -158.695069 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -576.258041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.585091 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -163.198 Base-Backbone interact. energy: -0.097 local terms energy: -157.034527 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -33.834 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -568.349679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688283 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -155.131 Base-Backbone interact. energy: 1.431 local terms energy: -154.103137 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -560.902582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389239 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.002 local terms energy: -140.598019 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -551.397462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512846 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.002 local terms energy: -140.932648 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -48.474 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -505.579961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.450233 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.795 local terms energy: -125.387484 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -36.798 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -500.053239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.053239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.182031 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -140.024 Base-Backbone interact. energy: 0.419 local terms energy: -135.151331 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -488.133835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.133835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.581622 (E_RNA) where: Base-Base interactions energy: -365.119 where: short stacking energy: -136.383 Base-Backbone interact. energy: 0.020 local terms energy: -125.482130 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -464.123572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.123572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.724849 (E_RNA) where: Base-Base interactions energy: -348.442 where: short stacking energy: -133.310 Base-Backbone interact. energy: 7.308 local terms energy: -124.590463 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -582.295612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.295612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496483 (E_RNA) where: Base-Base interactions energy: -422.908 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.085 local terms energy: -159.503321 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.352 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: 395 Temperature: 0.950000 Total energy: -575.152787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.152787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.374373 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -157.178 Base-Backbone interact. energy: 0.430 local terms energy: -161.966043 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -50.551 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -576.931081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.297234 (E_RNA) where: Base-Base interactions energy: -428.244 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.001 local terms energy: -149.051855 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -575.168105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.568470 (E_RNA) where: Base-Base interactions energy: -420.992 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.238 local terms energy: -154.337922 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -558.549654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.663171 (E_RNA) where: Base-Base interactions energy: -404.774 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.011 local terms energy: -153.878225 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -52.230 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -559.356595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.022309 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.001 local terms energy: -145.869432 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -48.314 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -499.397631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.397631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.977325 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -138.801 Base-Backbone interact. energy: -0.093 local terms energy: -126.594336 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -504.000854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.000854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.663729 (E_RNA) where: Base-Base interactions energy: -363.980 where: short stacking energy: -135.626 Base-Backbone interact. energy: -0.081 local terms energy: -140.603117 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -475.627840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.627840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.231943 (E_RNA) where: Base-Base interactions energy: -336.783 where: short stacking energy: -120.040 Base-Backbone interact. energy: -0.364 local terms energy: -142.084849 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -444.472704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.472704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.456150 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -116.274 Base-Backbone interact. energy: -1.030 local terms energy: -118.208483 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -32.592 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -600.734422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.734422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003429 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.128 local terms energy: -165.079718 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -583.678409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016494 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.002 local terms energy: -158.517803 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.545 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: 396 Temperature: 1.000000 Total energy: -582.049876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202147 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.004 local terms energy: -159.626359 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -580.394939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.394939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.832125 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.005 local terms energy: -155.367146 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -557.894375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.894375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.088531 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.004 local terms energy: -137.986401 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -47.303 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -550.520182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.520182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155957 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.042 local terms energy: -144.913381 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.028 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -488.136205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757021 (E_RNA) where: Base-Base interactions energy: -360.347 where: short stacking energy: -129.390 Base-Backbone interact. energy: -0.801 local terms energy: -128.609662 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -34.122 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: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -507.234732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.234732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016851 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -142.083 Base-Backbone interact. energy: 1.725 local terms energy: -135.578350 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -479.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.376413 (E_RNA) where: Base-Base interactions energy: -361.731 where: short stacking energy: -130.256 Base-Backbone interact. energy: -0.241 local terms energy: -118.404070 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -37.291 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -448.450107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.450107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.557289 (E_RNA) where: Base-Base interactions energy: -332.130 where: short stacking energy: -121.980 Base-Backbone interact. energy: 1.414 local terms energy: -123.841018 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -34.904 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -602.631483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.855940 (E_RNA) where: Base-Base interactions energy: -437.287 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.004 local terms energy: -166.246705 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -580.764574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.764574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.108408 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.001 local terms energy: -161.277575 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -582.386921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.386921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.996577 (E_RNA) where: Base-Base interactions energy: -419.174 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.014 local terms energy: -163.807823 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -49.701 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -570.507036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.507036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.702697 (E_RNA) where: Base-Base interactions energy: -415.390 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.005 local terms energy: -155.307878 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.495 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -575.854124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.854124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.952880 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.002 local terms energy: -152.545245 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -51.487 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -548.536966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.536966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818668 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.165 local terms energy: -148.611587 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -48.433 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -507.337929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.337929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.180423 (E_RNA) where: Base-Base interactions energy: -374.080 where: short stacking energy: -144.186 Base-Backbone interact. energy: 0.368 local terms energy: -134.717653 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -523.451157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.667081 (E_RNA) where: Base-Base interactions energy: -397.217 where: short stacking energy: -146.475 Base-Backbone interact. energy: 1.347 local terms energy: -127.796805 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -496.601979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.601979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.878391 (E_RNA) where: Base-Base interactions energy: -355.596 where: short stacking energy: -131.414 Base-Backbone interact. energy: 1.041 local terms energy: -144.323383 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -462.963491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.248163 (E_RNA) where: Base-Base interactions energy: -333.041 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.295 local terms energy: -131.912680 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -592.891876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.891876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.984088 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.002 local terms energy: -153.608031 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.539 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -594.830807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.991109 (E_RNA) where: Base-Base interactions energy: -423.878 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.001 local terms energy: -171.111774 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -584.971792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.971792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208123 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.575 local terms energy: -163.967045 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -52.248 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -556.722534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.722534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305887 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.001 local terms energy: -141.289334 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -48.687 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -569.109703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.109703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.215842 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.014 local terms energy: -159.016291 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -552.421191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.421191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.255386 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.009 local terms energy: -141.877200 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -49.448 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: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -515.671408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.671408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953287 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -137.768 Base-Backbone interact. energy: 1.618 local terms energy: -128.678153 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -496.985896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.985896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.112131 (E_RNA) where: Base-Base interactions energy: -369.113 where: short stacking energy: -138.481 Base-Backbone interact. energy: 1.208 local terms energy: -130.206751 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -40.542 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: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -471.155639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.155639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.668870 (E_RNA) where: Base-Base interactions energy: -348.799 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.080 local terms energy: -126.789595 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.555 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: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -482.695813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.695813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.794619 (E_RNA) where: Base-Base interactions energy: -359.400 where: short stacking energy: -133.493 Base-Backbone interact. energy: 1.574 local terms energy: -126.969019 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -580.484220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.864487 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.157 local terms energy: -157.265899 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.232 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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -582.631197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.631197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134549 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.041 local terms energy: -161.847590 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -580.191854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.191854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525193 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.530336 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -52.957 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: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -564.922397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.922397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.588927 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.001 local terms energy: -150.478628 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -550.047933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.165118 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.005 local terms energy: -138.298868 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -551.856776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643278 (E_RNA) where: Base-Base interactions energy: -397.940 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.116 local terms energy: -154.586743 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -51.202 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: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -525.370574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.370574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.593699 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -137.621 Base-Backbone interact. energy: 1.684 local terms energy: -137.978272 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -509.615775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.615775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.150277 (E_RNA) where: Base-Base interactions energy: -381.674 where: short stacking energy: -138.792 Base-Backbone interact. energy: 4.221 local terms energy: -132.844442 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -476.022005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.022005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.269442 (E_RNA) where: Base-Base interactions energy: -345.253 where: short stacking energy: -122.378 Base-Backbone interact. energy: -0.159 local terms energy: -136.318931 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -471.847097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.847097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.625456 (E_RNA) where: Base-Base interactions energy: -345.659 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.823 local terms energy: -127.143578 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -37.210 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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -604.575542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606990 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.002 local terms energy: -167.528976 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -48.303 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -584.112828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.112828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215711 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.001 local terms energy: -163.151819 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.887 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -574.934305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.934305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315246 (E_RNA) where: Base-Base interactions energy: -413.200 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.435339 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -577.031047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.031047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.422900 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -157.181289 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -557.742271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719955 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.004 local terms energy: -145.265294 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.260 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -563.598695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.764184 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.000 local terms energy: -156.879586 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -516.909442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.733263 (E_RNA) where: Base-Base interactions energy: -386.519 where: short stacking energy: -146.587 Base-Backbone interact. energy: 3.731 local terms energy: -134.944878 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -517.588759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.588759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970958 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.011 local terms energy: -125.187205 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -40.729 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -475.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668236 (E_RNA) where: Base-Base interactions energy: -354.124 where: short stacking energy: -126.353 Base-Backbone interact. energy: 1.427 local terms energy: -123.971174 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -476.532443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.532443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.349088 (E_RNA) where: Base-Base interactions energy: -349.608 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.900 local terms energy: -128.841311 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 2.817 (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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -598.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774917 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -167.601 Base-Backbone interact. energy: -0.004 local terms energy: -166.002060 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -580.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689744 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -162.515 Base-Backbone interact. energy: -0.176 local terms energy: -161.527602 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.940202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282462 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.003 local terms energy: -154.031669 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -567.351340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.495175 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.045 local terms energy: -141.444455 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -566.317658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.628939 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -156.661 Base-Backbone interact. energy: 0.173 local terms energy: -148.632750 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -48.381 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: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -552.270866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.270866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681681 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.009 local terms energy: -142.633831 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -526.076878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.076878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584015 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -148.007 Base-Backbone interact. energy: 1.081 local terms energy: -141.763815 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -491.988135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.988135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.394758 (E_RNA) where: Base-Base interactions energy: -371.636 where: short stacking energy: -132.386 Base-Backbone interact. energy: -1.471 local terms energy: -122.401133 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -503.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.591584 (E_RNA) where: Base-Base interactions energy: -376.100 where: short stacking energy: -139.483 Base-Backbone interact. energy: 0.327 local terms energy: -127.818606 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -41.458 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: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -447.503659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.503659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.024790 (E_RNA) where: Base-Base interactions energy: -331.794 where: short stacking energy: -124.646 Base-Backbone interact. energy: 0.280 local terms energy: -124.943755 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -588.682276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222060 (E_RNA) where: Base-Base interactions energy: -429.024 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.045 local terms energy: -160.152321 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -583.641147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903834 (E_RNA) where: Base-Base interactions energy: -422.436 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.518 local terms energy: -160.949911 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -575.006655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.120371 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.002 local terms energy: -155.398954 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -49.681 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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.046698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.046698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.127205 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.002 local terms energy: -160.580822 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -570.017914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.666871 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.003 local terms energy: -155.974041 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.695 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: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -561.371813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618374 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.007 local terms energy: -151.922563 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -51.581 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -490.647435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.647435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.899657 (E_RNA) where: Base-Base interactions energy: -362.668 where: short stacking energy: -140.238 Base-Backbone interact. energy: 0.430 local terms energy: -131.661293 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.421 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: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -531.316268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.316268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.650343 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -143.036 Base-Backbone interact. energy: 0.984 local terms energy: -148.156350 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -500.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.204556 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -141.851 Base-Backbone interact. energy: -0.175 local terms energy: -121.511653 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -40.456 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -467.803690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.803690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747013 (E_RNA) where: Base-Base interactions energy: -356.264 where: short stacking energy: -128.637 Base-Backbone interact. energy: -1.037 local terms energy: -118.519854 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -589.472956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.472956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.574512 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.241 local terms energy: -166.500667 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -51.197 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: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -591.670879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.670879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806652 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.000 local terms energy: -162.962927 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -583.405496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542207 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.044 local terms energy: -151.977709 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.324 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -578.509302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.509302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.329735 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -166.046803 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -52.520 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: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -566.835477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.835477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.517559 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.021 local terms energy: -154.861851 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -552.004710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697176 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.026 local terms energy: -148.715417 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -50.487 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -516.475141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.475141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.872930 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.371 local terms energy: -129.325197 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -512.728818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.728818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.413854 (E_RNA) where: Base-Base interactions energy: -389.029 where: short stacking energy: -143.903 Base-Backbone interact. energy: 1.482 local terms energy: -125.866602 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -40.893 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: 9, replica: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -513.996751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379019 (E_RNA) where: Base-Base interactions energy: -377.108 where: short stacking energy: -139.855 Base-Backbone interact. energy: 0.368 local terms energy: -137.639821 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -37.435 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -466.011019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.011019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.351428 (E_RNA) where: Base-Base interactions energy: -354.899 where: short stacking energy: -131.687 Base-Backbone interact. energy: 4.241 local terms energy: -117.057994 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -593.385254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596308 (E_RNA) where: Base-Base interactions energy: -424.389 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.005 local terms energy: -169.202340 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -590.616587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.616587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.901454 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.004 local terms energy: -158.632060 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -49.763 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -578.951177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.951177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364427 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.012 local terms energy: -153.252203 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -570.054895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.054895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505090 (E_RNA) where: Base-Base interactions energy: -417.274 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.012 local terms energy: -153.219554 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -559.929440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.929440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284088 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.014 local terms energy: -149.343757 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -559.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.712381 (E_RNA) where: Base-Base interactions energy: -408.595 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.026 local terms energy: -151.091753 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -50.646 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -532.545277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.925228 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -149.867 Base-Backbone interact. energy: 0.641 local terms energy: -130.084486 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -40.378 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -486.413460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.413460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452909 (E_RNA) where: Base-Base interactions energy: -370.215 where: short stacking energy: -132.059 Base-Backbone interact. energy: -1.126 local terms energy: -116.112191 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -12.292 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -34.944 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -491.156944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.156944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.240772 (E_RNA) where: Base-Base interactions energy: -366.244 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.718 local terms energy: -125.401192 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -495.213634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.213634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.577239 (E_RNA) where: Base-Base interactions energy: -369.391 where: short stacking energy: -140.291 Base-Backbone interact. energy: 0.497 local terms energy: -130.205525 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -592.888811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.957220 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.002 local terms energy: -162.628520 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.953 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -588.432683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628851 (E_RNA) where: Base-Base interactions energy: -425.226 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -163.401826 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -49.380 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -585.031382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.107800 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.001 local terms energy: -159.415476 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -578.832137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.832137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165169 (E_RNA) where: Base-Base interactions energy: -420.012 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.001 local terms energy: -159.152803 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -572.176579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269253 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.001 local terms energy: -147.309541 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -46.423 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -556.900963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144524 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.168 local terms energy: -153.686282 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -531.215721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.215721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.536208 (E_RNA) where: Base-Base interactions energy: -389.396 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.387 local terms energy: -141.753135 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -506.129852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.129852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.135842 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -142.898 Base-Backbone interact. energy: -1.234 local terms energy: -137.653550 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.150 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -480.317663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.317663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.581242 (E_RNA) where: Base-Base interactions energy: -366.184 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.137 local terms energy: -114.259446 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -38.426 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -497.228659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.228659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.226047 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.376 local terms energy: -121.037654 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -39.797 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: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.309223 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -167.462 Base-Backbone interact. energy: -0.006 local terms energy: -161.441164 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -585.237969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.402802 (E_RNA) where: Base-Base interactions energy: -425.176 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.001 local terms energy: -160.225660 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -49.790 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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -583.494820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.494820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.606555 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.004 local terms energy: -158.362952 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -573.243651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.588626 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.002 local terms energy: -165.625604 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -557.168284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.279993 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.158 local terms energy: -148.178051 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -555.076843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422495 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.010 local terms energy: -143.960369 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -46.931 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: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -522.092302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.669936 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -141.985 Base-Backbone interact. energy: 0.006 local terms energy: -137.537601 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -502.153440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.153440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645318 (E_RNA) where: Base-Base interactions energy: -383.819 where: short stacking energy: -145.626 Base-Backbone interact. energy: -0.380 local terms energy: -124.446695 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 6.492 (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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -488.354845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.354845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.576449 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -134.503 Base-Backbone interact. energy: -1.069 local terms energy: -117.941571 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -40.643 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: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -505.183208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.183208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865210 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -145.122 Base-Backbone interact. energy: 3.292 local terms energy: -134.238522 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -585.038361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141031 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.157 local terms energy: -157.727665 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -49.342 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -585.157432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.157432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.468892 (E_RNA) where: Base-Base interactions energy: -431.819 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.002 local terms energy: -154.160393 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -580.222115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.222115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688098 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.157689 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -579.731634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438289 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.124 local terms energy: -165.380536 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -571.274296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377981 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.003 local terms energy: -154.362251 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -51.653 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: 407 Temperature: 1.150000 Total energy: -578.728052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.728052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242551 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -166.175 Base-Backbone interact. energy: 0.557 local terms energy: -153.281175 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -524.667202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.667202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.080967 (E_RNA) where: Base-Base interactions energy: -389.957 where: short stacking energy: -142.770 Base-Backbone interact. energy: -0.340 local terms energy: -134.784623 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -40.828 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -494.919573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.919573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.988450 (E_RNA) where: Base-Base interactions energy: -355.054 where: short stacking energy: -131.571 Base-Backbone interact. energy: -1.053 local terms energy: -140.881406 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -482.438849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.438849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.891399 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -134.417 Base-Backbone interact. energy: -0.242 local terms energy: -124.699690 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -485.587170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.587170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.993367 (E_RNA) where: Base-Base interactions energy: -364.919 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.554 local terms energy: -120.993040 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -591.529391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661323 (E_RNA) where: Base-Base interactions energy: -431.516 where: short stacking energy: -167.496 Base-Backbone interact. energy: 0.819 local terms energy: -161.291974 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -582.719303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.719303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.893625 (E_RNA) where: Base-Base interactions energy: -427.250 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.321 local terms energy: -155.321881 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -575.657979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.657979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.274067 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.583 local terms energy: -159.478717 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -52.590 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -573.475302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750026 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -159.723 Base-Backbone interact. energy: -0.001 local terms energy: -154.408622 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -560.976022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426556 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.009 local terms energy: -151.281592 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -569.755146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.205690 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -154.672541 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -503.586365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.586365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.358181 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.229 local terms energy: -145.211872 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -513.539756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.787737 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -146.693 Base-Backbone interact. energy: 2.605 local terms energy: -133.414723 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.305 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -487.855629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.486303 (E_RNA) where: Base-Base interactions energy: -363.299 where: short stacking energy: -142.111 Base-Backbone interact. energy: 0.808 local terms energy: -129.995084 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -472.747564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.747564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.469522 (E_RNA) where: Base-Base interactions energy: -361.181 where: short stacking energy: -130.943 Base-Backbone interact. energy: 1.072 local terms energy: -114.359881 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -589.477827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.477827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.587724 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.003 local terms energy: -164.383970 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.550 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -582.297675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.297675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.742880 (E_RNA) where: Base-Base interactions energy: -419.834 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.223 local terms energy: -162.686128 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -50.121 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -586.551389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813133 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.003 local terms energy: -162.321530 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.377 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: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -571.102682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.117340 (E_RNA) where: Base-Base interactions energy: -414.512 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.017 local terms energy: -156.589150 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -561.638866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024141 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.002 local terms energy: -146.607368 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.672260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017996 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.003 local terms energy: -149.058712 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -46.561 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -500.229341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462214 (E_RNA) where: Base-Base interactions energy: -367.525 where: short stacking energy: -141.876 Base-Backbone interact. energy: 2.026 local terms energy: -137.963817 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -518.713169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148816 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -147.876 Base-Backbone interact. energy: 1.050 local terms energy: -134.056388 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -485.216413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.216413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.157629 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -134.061 Base-Backbone interact. energy: 2.387 local terms energy: -127.392930 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -472.061889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.061889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.901028 (E_RNA) where: Base-Base interactions energy: -359.145 where: short stacking energy: -136.984 Base-Backbone interact. energy: 6.579 local terms energy: -121.334651 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -597.214066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481576 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.005 local terms energy: -166.577753 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -589.785928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921851 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.003 local terms energy: -165.411369 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.685613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799407 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.001 local terms energy: -156.503088 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -572.455641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.791831 (E_RNA) where: Base-Base interactions energy: -414.461 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.238 local terms energy: -158.092395 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -568.235776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.235776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412326 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -156.961 Base-Backbone interact. energy: -0.003 local terms energy: -155.686513 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -50.808 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: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -546.347082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.347082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868889 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.004 local terms energy: -143.459735 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -523.302250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.302250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675593 (E_RNA) where: Base-Base interactions energy: -383.947 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.096 local terms energy: -139.631834 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -505.352018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.352018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025095 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -140.053 Base-Backbone interact. energy: 2.194 local terms energy: -137.919023 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 5.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -508.410001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.410001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.178334 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.085 local terms energy: -124.879589 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -478.186956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.691064 (E_RNA) where: Base-Base interactions energy: -354.058 where: short stacking energy: -132.868 Base-Backbone interact. energy: 1.358 local terms energy: -125.991184 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -40.006 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -589.681113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911560 (E_RNA) where: Base-Base interactions energy: -422.801 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.323 local terms energy: -166.787548 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -585.235476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273216 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.002 local terms energy: -159.988309 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -589.087992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.131330 (E_RNA) where: Base-Base interactions energy: -434.548 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.001 local terms energy: -156.155572 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -574.794071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063071 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.004 local terms energy: -159.070586 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -557.264822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.511059 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.002 local terms energy: -150.574752 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -550.314068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.314068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.742779 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -156.581 Base-Backbone interact. energy: -0.007 local terms energy: -135.608227 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -45.260 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -525.025191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.025191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.684943 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -147.224 Base-Backbone interact. energy: 3.682 local terms energy: -145.900798 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -43.764 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -495.727612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.727612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.225966 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -141.740 Base-Backbone interact. energy: 0.801 local terms energy: -128.184593 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -497.874113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.874113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.465672 (E_RNA) where: Base-Base interactions energy: -368.445 where: short stacking energy: -144.032 Base-Backbone interact. energy: 2.598 local terms energy: -134.619123 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -39.530 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -490.034930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.426682 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -136.144 Base-Backbone interact. energy: -0.009 local terms energy: -132.082369 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -594.981561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115529 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.000 local terms energy: -164.175457 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -52.538 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: 412 Temperature: 0.950000 Total energy: -580.578867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.578867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872152 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -162.669 Base-Backbone interact. energy: -0.002 local terms energy: -149.128039 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -588.057682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.448094 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -163.682 Base-Backbone interact. energy: -0.001 local terms energy: -159.331209 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -583.552908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.552908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039718 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.001 local terms energy: -158.856296 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -560.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147509 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -160.412 Base-Backbone interact. energy: -0.002 local terms energy: -147.015039 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.155 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -553.586908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.586908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135050 (E_RNA) where: Base-Base interactions energy: -392.110 where: short stacking energy: -150.288 Base-Backbone interact. energy: -0.157 local terms energy: -161.867778 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.288 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: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -548.341913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.533745 (E_RNA) where: Base-Base interactions energy: -405.838 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.005 local terms energy: -142.690494 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -46.634 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -477.089116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.089116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.499405 (E_RNA) where: Base-Base interactions energy: -363.741 where: short stacking energy: -134.767 Base-Backbone interact. energy: 2.608 local terms energy: -117.366447 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -513.063087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.063087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439820 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -141.997 Base-Backbone interact. energy: -0.076 local terms energy: -132.805541 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -39.524 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -486.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848948 (E_RNA) where: Base-Base interactions energy: -351.310 where: short stacking energy: -128.750 Base-Backbone interact. energy: -1.391 local terms energy: -140.613299 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -587.123913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.123913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.447166 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.000 local terms energy: -153.509148 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -592.769525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.769525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021987 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -160.136197 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -581.466300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.118882 (E_RNA) where: Base-Base interactions energy: -416.438 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.000 local terms energy: -166.168568 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -574.528811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711128 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.125 local terms energy: -154.639175 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.999 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -567.636654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995432 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.029 local terms energy: -145.808446 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -47.129 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -551.841087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052207 (E_RNA) where: Base-Base interactions energy: -408.196 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.005 local terms energy: -143.851785 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -555.247324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.247324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.927504 (E_RNA) where: Base-Base interactions energy: -409.788 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.203 local terms energy: -145.936799 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -47.835 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: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -503.214045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.214045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.516927 (E_RNA) where: Base-Base interactions energy: -370.815 where: short stacking energy: -140.304 Base-Backbone interact. energy: -0.104 local terms energy: -132.597336 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -36.638 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: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -498.642913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.642913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.281924 (E_RNA) where: Base-Base interactions energy: -364.925 where: short stacking energy: -134.742 Base-Backbone interact. energy: 1.005 local terms energy: -135.361855 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -37.671 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -479.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.481566 (E_RNA) where: Base-Base interactions energy: -358.337 where: short stacking energy: -133.792 Base-Backbone interact. energy: 1.418 local terms energy: -123.562386 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -593.556182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868350 (E_RNA) where: Base-Base interactions energy: -429.290 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.015 local terms energy: -164.563124 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -582.668026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.668026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024178 (E_RNA) where: Base-Base interactions energy: -426.154 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.000 local terms energy: -156.869908 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -586.231471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.916232 (E_RNA) where: Base-Base interactions energy: -416.762 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.043 local terms energy: -170.110542 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -50.554 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -573.620462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.905382 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.001 local terms energy: -157.396180 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -560.106740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.106740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.230176 (E_RNA) where: Base-Base interactions energy: -407.838 where: short stacking energy: -153.338 Base-Backbone interact. energy: 0.501 local terms energy: -152.893960 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -558.963121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.963121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187597 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.042 local terms energy: -143.552877 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -48.293 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -509.739431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.739431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.298080 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -139.211 Base-Backbone interact. energy: 0.231 local terms energy: -129.878771 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -537.138284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.552284 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.003 local terms energy: -132.755693 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.630 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: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -462.229605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.229605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.868002 (E_RNA) where: Base-Base interactions energy: -340.256 where: short stacking energy: -124.561 Base-Backbone interact. energy: 1.835 local terms energy: -125.446728 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -474.344966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.344966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.692427 (E_RNA) where: Base-Base interactions energy: -357.713 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.763 local terms energy: -122.829976 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -594.623304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.623304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946138 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.001 local terms energy: -164.178217 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -576.944764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229361 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.042 local terms energy: -161.866232 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -589.393873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.393873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625447 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.095230 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -572.894167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.894167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925505 (E_RNA) where: Base-Base interactions energy: -419.328 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.009 local terms energy: -153.589218 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -563.481863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.922041 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.004 local terms energy: -143.838131 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -551.422737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.730761 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.001 local terms energy: -147.587768 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.075 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -519.326642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.694021 (E_RNA) where: Base-Base interactions energy: -383.772 where: short stacking energy: -144.707 Base-Backbone interact. energy: 1.394 local terms energy: -137.316335 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -41.547 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -550.194665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.194665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.623653 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.003 local terms energy: -145.235155 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.062 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -458.481671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.254113 (E_RNA) where: Base-Base interactions energy: -325.412 where: short stacking energy: -123.894 Base-Backbone interact. energy: 2.055 local terms energy: -137.897098 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -474.943224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.943224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.540015 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -128.782 Base-Backbone interact. energy: 0.073 local terms energy: -125.114082 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -579.700173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.700173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.020652 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.005 local terms energy: -150.913102 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -48.258 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: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -595.435243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.435243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720262 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.001 local terms energy: -165.015372 where: bonds (distance) C4'-P energy: -31.442 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -51.454 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -578.388316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.550452 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.002 local terms energy: -160.249069 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -578.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.659113 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.000 local terms energy: -154.647236 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -550.627109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.627109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933841 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.002 local terms energy: -141.847141 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -545.461212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956294 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -156.488 Base-Backbone interact. energy: -0.006 local terms energy: -139.731656 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -553.180579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.180579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.382864 (E_RNA) where: Base-Base interactions energy: -404.429 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.010 local terms energy: -148.943922 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -48.731 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -506.858183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.858183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.320412 (E_RNA) where: Base-Base interactions energy: -377.215 where: short stacking energy: -141.383 Base-Backbone interact. energy: 4.930 local terms energy: -135.034942 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -40.022 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -490.667839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.667839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.696626 (E_RNA) where: Base-Base interactions energy: -368.701 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.255 local terms energy: -124.854264 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -462.534957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.640585 (E_RNA) where: Base-Base interactions energy: -326.919 where: short stacking energy: -110.351 Base-Backbone interact. energy: -0.717 local terms energy: -137.004517 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -36.137 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: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -580.540626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.113811 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.007 local terms energy: -150.210020 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -582.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961979 (E_RNA) where: Base-Base interactions energy: -425.813 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.004 local terms energy: -157.145442 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -51.070 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: 417 Temperature: 1.000000 Total energy: -577.055812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.161509 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.403 local terms energy: -154.583749 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -562.832006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.290437 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.002 local terms energy: -142.920733 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -570.050078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365620 (E_RNA) where: Base-Base interactions energy: -421.016 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.017 local terms energy: -149.332068 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -47.917 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: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -555.370619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.745848 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.002 local terms energy: -143.632642 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -45.648 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: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -542.798894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.190959 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.001 local terms energy: -146.227252 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -485.377107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.565355 (E_RNA) where: Base-Base interactions energy: -357.550 where: short stacking energy: -134.130 Base-Backbone interact. energy: -0.432 local terms energy: -132.905818 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -493.903209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.338685 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.083 local terms energy: -121.722826 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -438.320934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.320934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.253107 (E_RNA) where: Base-Base interactions energy: -323.906 where: short stacking energy: -121.661 Base-Backbone interact. energy: 3.033 local terms energy: -121.379581 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -32.115 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: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -592.936466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068295 (E_RNA) where: Base-Base interactions energy: -433.055 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.002 local terms energy: -160.011594 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -581.400486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.400486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.558122 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.124 local terms energy: -155.368549 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -577.458604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.458604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656050 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.003 local terms energy: -154.399103 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -49.927 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: 418 Temperature: 1.050000 Total energy: -575.967186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978641 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.432 local terms energy: -159.403042 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -562.560671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.560671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.860709 (E_RNA) where: Base-Base interactions energy: -415.004 where: short stacking energy: -157.998 Base-Backbone interact. energy: -0.076 local terms energy: -149.472279 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -564.410679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519143 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.044 local terms energy: -144.073498 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.331 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: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -561.217592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327905 (E_RNA) where: Base-Base interactions energy: -412.599 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.043 local terms energy: -148.685805 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -48.657 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: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -485.018352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.018352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.905538 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -134.566 Base-Backbone interact. energy: 0.110 local terms energy: -116.899012 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.943 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -500.479932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145755 (E_RNA) where: Base-Base interactions energy: -375.919 where: short stacking energy: -144.135 Base-Backbone interact. energy: 1.083 local terms energy: -126.309475 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -39.766 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -452.827205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.827205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.137358 (E_RNA) where: Base-Base interactions energy: -343.435 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.635 local terms energy: -110.066851 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -33.937 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -587.929709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.929709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270042 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.001 local terms energy: -159.319646 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -577.215229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.523187 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.002 local terms energy: -149.679947 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -51.332 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -582.504867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.504867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.772827 (E_RNA) where: Base-Base interactions energy: -426.730 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.697 local terms energy: -155.346110 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -45.976 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: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -569.302885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.610804 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.000 local terms energy: -150.002344 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -549.865637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035249 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.056 local terms energy: -145.225077 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -568.302104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.302104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492995 (E_RNA) where: Base-Base interactions energy: -403.139 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.164 local terms energy: -165.189521 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -553.626404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787176 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.173 local terms energy: -143.680810 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -500.472678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.472678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.110958 (E_RNA) where: Base-Base interactions energy: -369.307 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.103 local terms energy: -131.701372 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.527 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: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -480.860020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.490755 (E_RNA) where: Base-Base interactions energy: -350.882 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.788 local terms energy: -134.044455 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -453.737039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.737039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.383385 (E_RNA) where: Base-Base interactions energy: -341.948 where: short stacking energy: -126.862 Base-Backbone interact. energy: 0.037 local terms energy: -115.472553 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -587.586664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.586664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822238 (E_RNA) where: Base-Base interactions energy: -431.099 where: short stacking energy: -163.502 Base-Backbone interact. energy: -0.244 local terms energy: -156.479753 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -49.888 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -576.992384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166664 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.000 local terms energy: -151.857399 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -559.008723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227907 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.000 local terms energy: -143.231044 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.598 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: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -570.975868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464048 (E_RNA) where: Base-Base interactions energy: -418.142 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.001 local terms energy: -153.320520 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -563.206782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.897183 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.125 local terms energy: -159.659389 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -550.462897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.462897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.222522 (E_RNA) where: Base-Base interactions energy: -402.976 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.028 local terms energy: -148.218835 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -543.603394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869039 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.005 local terms energy: -144.116549 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -505.082741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.082741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.745508 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -141.982 Base-Backbone interact. energy: 0.466 local terms energy: -125.377164 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -482.485417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.485417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429625 (E_RNA) where: Base-Base interactions energy: -355.097 where: short stacking energy: -132.085 Base-Backbone interact. energy: 2.096 local terms energy: -130.428783 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -467.552104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.738418 (E_RNA) where: Base-Base interactions energy: -357.090 where: short stacking energy: -133.768 Base-Backbone interact. energy: 4.318 local terms energy: -117.329720 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -594.440863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.440863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799788 (E_RNA) where: Base-Base interactions energy: -430.681 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.002 local terms energy: -164.117016 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -47.699 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -581.854802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005342 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.289 local terms energy: -165.889553 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -582.210631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.624737 (E_RNA) where: Base-Base interactions energy: -426.114 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.180 local terms energy: -156.462592 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -578.742757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818770 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.003 local terms energy: -149.580383 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -564.985245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.985245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728649 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.007 local terms energy: -143.410407 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -555.685431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.685431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.407822 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -155.243 Base-Backbone interact. energy: -0.005 local terms energy: -152.697811 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -49.573 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -545.709386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.799574 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.042 local terms energy: -145.106457 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -48.065 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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -489.383058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.383058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.002064 (E_RNA) where: Base-Base interactions energy: -354.389 where: short stacking energy: -131.197 Base-Backbone interact. energy: 0.649 local terms energy: -137.262379 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -496.522297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.522297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023631 (E_RNA) where: Base-Base interactions energy: -370.422 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.091 local terms energy: -126.510418 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -40.775 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -489.440769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.440769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.585731 (E_RNA) where: Base-Base interactions energy: -364.322 where: short stacking energy: -137.295 Base-Backbone interact. energy: 1.308 local terms energy: -130.746384 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -589.267032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480209 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -168.219 Base-Backbone interact. energy: -0.006 local terms energy: -158.879750 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -47.957 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -584.884349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933283 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.043 local terms energy: -161.102666 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -574.148657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.148657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.353691 (E_RNA) where: Base-Base interactions energy: -423.705 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.005 local terms energy: -150.643469 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.228 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.962056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.962056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112368 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.001 local terms energy: -156.068470 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -566.594931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113308 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.134 local terms energy: -152.155357 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -571.494425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803598 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.008 local terms energy: -149.402260 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -544.510762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.844518 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.246 local terms energy: -138.838564 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -488.976231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.976231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.245736 (E_RNA) where: Base-Base interactions energy: -356.384 where: short stacking energy: -134.933 Base-Backbone interact. energy: 0.643 local terms energy: -134.504230 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -493.491376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.491376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900618 (E_RNA) where: Base-Base interactions energy: -378.003 where: short stacking energy: -138.088 Base-Backbone interact. energy: 0.110 local terms energy: -116.007519 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -38.592 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -475.505287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.505287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.101931 (E_RNA) where: Base-Base interactions energy: -355.830 where: short stacking energy: -128.363 Base-Backbone interact. energy: 1.047 local terms energy: -122.318252 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -590.230599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.832466 (E_RNA) where: Base-Base interactions energy: -432.898 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.001 local terms energy: -158.162059 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -577.960412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229662 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.075 local terms energy: -154.260802 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -50.498 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -581.178761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710502 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.166 local terms energy: -157.165005 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -577.630061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.630061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829985 (E_RNA) where: Base-Base interactions energy: -418.078 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.004 local terms energy: -159.747911 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -567.205149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.205149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380234 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.001 local terms energy: -145.360177 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.579 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -558.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881819 (E_RNA) where: Base-Base interactions energy: -415.895 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.000 local terms energy: -142.986464 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -554.312886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.569542 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.715 local terms energy: -153.981037 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -510.983549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.983549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699011 (E_RNA) where: Base-Base interactions energy: -384.320 where: short stacking energy: -144.180 Base-Backbone interact. energy: -0.185 local terms energy: -127.194639 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -37.031 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -477.992529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.992529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.755767 (E_RNA) where: Base-Base interactions energy: -347.188 where: short stacking energy: -119.937 Base-Backbone interact. energy: -0.335 local terms energy: -133.232154 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -484.113083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706406 (E_RNA) where: Base-Base interactions energy: -360.659 where: short stacking energy: -138.244 Base-Backbone interact. energy: 1.216 local terms energy: -126.263521 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -593.323396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331176 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.500 local terms energy: -157.504799 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -577.013600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.069705 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.589 local terms energy: -155.324471 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -591.786667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.020217 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.000 local terms energy: -161.265262 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.816 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: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -574.159615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.159615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364542 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.024 local terms energy: -155.120637 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -51.046 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -572.326644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100302 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.003 local terms energy: -161.061735 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -565.681677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.681677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979632 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.000 local terms energy: -153.254406 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -548.681088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.681088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.959975 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -152.287 Base-Backbone interact. energy: -0.018 local terms energy: -141.548323 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -46.893 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -503.260802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.260802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.504657 (E_RNA) where: Base-Base interactions energy: -365.231 where: short stacking energy: -138.887 Base-Backbone interact. energy: 0.409 local terms energy: -139.683372 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -483.906605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.906605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.203765 (E_RNA) where: Base-Base interactions energy: -359.709 where: short stacking energy: -126.815 Base-Backbone interact. energy: 1.733 local terms energy: -127.227563 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -473.436706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.436706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.375883 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -133.304 Base-Backbone interact. energy: 0.649 local terms energy: -123.243365 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -593.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.868792 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.001 local terms energy: -166.904834 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -598.379949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.549017 (E_RNA) where: Base-Base interactions energy: -426.884 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.122 local terms energy: -171.542820 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -574.682459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.682459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906285 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.002 local terms energy: -156.921642 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -578.378848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578881 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.001 local terms energy: -162.261659 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -567.204756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.519892 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.123 local terms energy: -151.087313 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -551.592785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.592785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021705 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.576 local terms energy: -154.294016 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 1.429 (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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -551.922962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.922962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244568 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.002 local terms energy: -155.083975 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -510.274357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.274357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.911453 (E_RNA) where: Base-Base interactions energy: -370.139 where: short stacking energy: -136.671 Base-Backbone interact. energy: 1.224 local terms energy: -141.996326 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -494.956477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.956477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.750684 (E_RNA) where: Base-Base interactions energy: -373.348 where: short stacking energy: -140.297 Base-Backbone interact. energy: 1.632 local terms energy: -126.402434 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -39.374 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -443.556846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.556846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.297485 (E_RNA) where: Base-Base interactions energy: -341.523 where: short stacking energy: -126.683 Base-Backbone interact. energy: 2.348 local terms energy: -109.122772 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -34.269 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -588.259966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.259966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320661 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.291 local terms energy: -158.881352 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -591.837922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.837922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002006 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.002 local terms energy: -164.753950 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -579.430160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.498941 (E_RNA) where: Base-Base interactions energy: -422.315 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.124 local terms energy: -157.059859 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -573.591460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687444 (E_RNA) where: Base-Base interactions energy: -420.472 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.166 local terms energy: -153.048600 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -50.005 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: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -549.210120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.210120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.567341 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.019 local terms energy: -136.051223 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -545.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729412 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.004 local terms energy: -142.048003 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -560.186457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.689023 (E_RNA) where: Base-Base interactions energy: -410.448 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.000 local terms energy: -150.240985 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -511.454417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.454417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.891394 (E_RNA) where: Base-Base interactions energy: -388.867 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.105 local terms energy: -122.919317 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -41.656 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -490.812589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.812589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.106018 (E_RNA) where: Base-Base interactions energy: -362.806 where: short stacking energy: -130.223 Base-Backbone interact. energy: -0.712 local terms energy: -133.018917 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -460.319210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.319210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.107002 (E_RNA) where: Base-Base interactions energy: -331.213 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.115 local terms energy: -131.778524 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -591.212869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.212869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378173 (E_RNA) where: Base-Base interactions energy: -426.468 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.003 local terms energy: -164.906969 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -579.594515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.594515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.810040 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.042 local terms energy: -154.730804 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.572 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -579.148496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.976511 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.007 local terms energy: -166.571941 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.829 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: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -559.970264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.996776 (E_RNA) where: Base-Base interactions energy: -403.783 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.007 local terms energy: -156.367101 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -567.745252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333647 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.007 local terms energy: -155.432519 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -554.983138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.430852 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.002 local terms energy: -135.891141 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.710 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -558.118262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.118262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.618030 (E_RNA) where: Base-Base interactions energy: -400.083 where: short stacking energy: -150.118 Base-Backbone interact. energy: -0.002 local terms energy: -158.532792 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -50.313 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -496.876537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.876537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.938556 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.155 local terms energy: -134.314430 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -488.526124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536066 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -140.232 Base-Backbone interact. energy: 1.689 local terms energy: -121.121504 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -10.589 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -449.996911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.996911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.712388 (E_RNA) where: Base-Base interactions energy: -325.591 where: short stacking energy: -125.157 Base-Backbone interact. energy: 0.644 local terms energy: -128.765122 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -33.377 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -588.639296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.389603 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.001 local terms energy: -167.901186 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -51.878 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -588.535173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778849 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -154.466463 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.647825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767671 (E_RNA) where: Base-Base interactions energy: -429.947 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.239 local terms energy: -156.582182 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -571.303848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.609362 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -164.636 Base-Backbone interact. energy: -0.282 local terms energy: -154.221554 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -558.538184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.538184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879093 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.002 local terms energy: -145.219827 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -45.425 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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -557.287469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412875 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.010 local terms energy: -149.222129 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -48.232 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: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -566.210758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.210758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465138 (E_RNA) where: Base-Base interactions energy: -417.444 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.001 local terms energy: -149.020074 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.683 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -502.866706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.860843 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.061 local terms energy: -134.320942 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.602 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -473.160745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.160745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.918386 (E_RNA) where: Base-Base interactions energy: -353.856 where: short stacking energy: -131.305 Base-Backbone interact. energy: 1.661 local terms energy: -122.243260 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -439.704773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.704773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.568060 (E_RNA) where: Base-Base interactions energy: -337.361 where: short stacking energy: -123.708 Base-Backbone interact. energy: -0.552 local terms energy: -103.654867 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -13.039 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -34.195 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: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -593.066538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.066538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382202 (E_RNA) where: Base-Base interactions energy: -428.326 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.001 local terms energy: -165.055209 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -591.890900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.890900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.297903 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -168.285 Base-Backbone interact. energy: -0.000 local terms energy: -163.218170 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -581.924848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283304 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.122 local terms energy: -153.968035 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -49.703 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -566.165804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414626 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.043 local terms energy: -148.018721 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.561 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -570.126400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.250984 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.011 local terms energy: -147.628635 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -558.252568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.252568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453675 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.001 local terms energy: -157.304418 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -551.533103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.684465 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.012 local terms energy: -143.168504 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -505.772894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.772894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500577 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -144.411 Base-Backbone interact. energy: 0.385 local terms energy: -127.831426 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -42.929 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -467.529140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.529140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.460302 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.248 local terms energy: -110.672303 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -37.814 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: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -441.274875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.274875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.261933 (E_RNA) where: Base-Base interactions energy: -321.500 where: short stacking energy: -128.273 Base-Backbone interact. energy: 0.674 local terms energy: -124.436243 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -591.213832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.213832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378899 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.043 local terms energy: -164.009337 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -586.301119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.501409 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.002 local terms energy: -161.775766 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -576.867078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192226 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.001 local terms energy: -150.954698 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -573.047971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.047971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.582237 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.001 local terms energy: -152.585208 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -557.824551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.824551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.231203 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -154.999 Base-Backbone interact. energy: -0.007 local terms energy: -148.146734 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -562.449189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.588254 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.001 local terms energy: -145.525183 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -47.161 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -516.692414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.692414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874849 (E_RNA) where: Base-Base interactions energy: -380.633 where: short stacking energy: -138.521 Base-Backbone interact. energy: 1.126 local terms energy: -137.368266 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -39.598 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -550.495011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188513 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.067 local terms energy: -143.226172 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -50.832 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -468.638835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.265948 (E_RNA) where: Base-Base interactions energy: -346.923 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.536 local terms energy: -126.127367 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -446.099314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.099314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.577882 (E_RNA) where: Base-Base interactions energy: -321.795 where: short stacking energy: -116.556 Base-Backbone interact. energy: 0.039 local terms energy: -127.822524 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -34.677 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: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -593.089704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.089704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414964 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.587 local terms energy: -165.362373 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -582.126798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.126798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239970 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -162.918 Base-Backbone interact. energy: 0.984 local terms energy: -155.460908 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -51.289 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: 431 Temperature: 1.000000 Total energy: -581.656630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.656630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957492 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.002 local terms energy: -156.912585 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -564.474694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705284 (E_RNA) where: Base-Base interactions energy: -411.192 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.050 local terms energy: -153.463009 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -566.147010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569214 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.002 local terms energy: -143.261133 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -50.441 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: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -564.947410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188632 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.028 local terms energy: -149.899765 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.867 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: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -514.185791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.185791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305177 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.302 local terms energy: -141.475111 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -41.807 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: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -547.081698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.081698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.388629 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -148.385 Base-Backbone interact. energy: -0.240 local terms energy: -153.799018 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -459.461840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.461840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.293843 (E_RNA) where: Base-Base interactions energy: -351.594 where: short stacking energy: -126.236 Base-Backbone interact. energy: -0.184 local terms energy: -112.369420 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -468.975925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.975925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.579864 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -129.226 Base-Backbone interact. energy: 4.024 local terms energy: -116.970712 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 1.604 (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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -596.146279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.146279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265373 (E_RNA) where: Base-Base interactions energy: -431.633 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -164.630789 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.979 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: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -591.546642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.546642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.717200 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.002 local terms energy: -160.566360 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -50.639 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -573.366809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569423 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.008 local terms energy: -146.326820 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -566.407146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.407146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829853 (E_RNA) where: Base-Base interactions energy: -412.431 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.284 local terms energy: -154.115478 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -559.770188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.865555 (E_RNA) where: Base-Base interactions energy: -412.559 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.012 local terms energy: -147.294878 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.161 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: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -556.023071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303213 (E_RNA) where: Base-Base interactions energy: -410.485 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.003 local terms energy: -145.814492 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.697 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: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -553.961690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.961690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395331 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -155.489 Base-Backbone interact. energy: 1.073 local terms energy: -151.235977 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -489.614402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.397690 (E_RNA) where: Base-Base interactions energy: -367.912 where: short stacking energy: -133.664 Base-Backbone interact. energy: 0.683 local terms energy: -123.875328 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -473.471920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.471920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.659377 (E_RNA) where: Base-Base interactions energy: -351.709 where: short stacking energy: -125.157 Base-Backbone interact. energy: 4.113 local terms energy: -128.737752 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -435.616298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.616298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.532578 (E_RNA) where: Base-Base interactions energy: -323.808 where: short stacking energy: -122.352 Base-Backbone interact. energy: 1.560 local terms energy: -117.284755 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -589.522755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680700 (E_RNA) where: Base-Base interactions energy: -428.288 where: short stacking energy: -163.991 Base-Backbone interact. energy: 1.323 local terms energy: -162.714937 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -51.116 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -583.717860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.114147 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.034 local terms energy: -161.778073 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -576.204780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234931 (E_RNA) where: Base-Base interactions energy: -415.677 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.000 local terms energy: -161.557623 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.777 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -573.628467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.628467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.149969 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.000 local terms energy: -152.882151 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -566.299655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.299655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.730296 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.001 local terms energy: -159.042884 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -48.772 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -556.622823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.102028 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.056 local terms energy: -148.078691 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.021 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: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -557.041471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.041471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.370766 (E_RNA) where: Base-Base interactions energy: -402.562 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.165 local terms energy: -154.643403 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -513.843780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.843780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.432984 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.122 local terms energy: -135.207808 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -39.481 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -453.988936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.699565 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -123.990 Base-Backbone interact. energy: 0.796 local terms energy: -123.378301 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.255 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -473.835266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.835266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.164826 (E_RNA) where: Base-Base interactions energy: -344.803 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.507 local terms energy: -131.855210 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -598.925158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.145809 (E_RNA) where: Base-Base interactions energy: -428.910 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.147 local terms energy: -170.088576 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -588.374186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829169 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.002 local terms energy: -155.625041 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -582.523307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.523307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079538 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.005 local terms energy: -164.316069 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -578.352273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.694074 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.002 local terms energy: -158.639587 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.120 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: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -561.515164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928410 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.001 local terms energy: -150.833132 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -552.990357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185826 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.002 local terms energy: -149.586636 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.733 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: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -548.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.499606 (E_RNA) where: Base-Base interactions energy: -399.546 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.043 local terms energy: -149.910353 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.390 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -503.924961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.924961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.875788 (E_RNA) where: Base-Base interactions energy: -367.916 where: short stacking energy: -138.595 Base-Backbone interact. energy: 0.646 local terms energy: -138.453289 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -471.045241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.045241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.402253 (E_RNA) where: Base-Base interactions energy: -346.875 where: short stacking energy: -132.615 Base-Backbone interact. energy: 0.049 local terms energy: -125.576501 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -410.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.152949 (E_RNA) where: Base-Base interactions energy: -308.424 where: short stacking energy: -102.627 Base-Backbone interact. energy: -1.114 local terms energy: -115.044755 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -597.437315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714709 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.125 local terms energy: -166.620812 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.656 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: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -588.436045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.436045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.648512 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.001 local terms energy: -162.004431 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -574.492120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934591 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.003 local terms energy: -154.506428 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -46.287 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: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -564.580952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800831 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -160.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.162279 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -563.465310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.812384 (E_RNA) where: Base-Base interactions energy: -411.075 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.000 local terms energy: -153.110996 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -555.853608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.853608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096178 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.012 local terms energy: -148.780425 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -544.630375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.630375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.712218 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.126 local terms energy: -135.187122 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -49.233 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -492.858864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.858864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.742656 (E_RNA) where: Base-Base interactions energy: -360.258 where: short stacking energy: -136.297 Base-Backbone interact. energy: -0.634 local terms energy: -133.851126 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -33.447 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -505.916525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.916525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.410707 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -144.549 Base-Backbone interact. energy: 0.620 local terms energy: -124.260590 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -417.167081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.167081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.740497 (E_RNA) where: Base-Base interactions energy: -315.265 where: short stacking energy: -115.072 Base-Backbone interact. energy: 0.323 local terms energy: -109.798687 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -599.457684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614548 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.000 local terms energy: -175.370603 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.265 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -585.640402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.761536 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -166.106 Base-Backbone interact. energy: -0.006 local terms energy: -166.843911 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -577.555505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.555505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.743580 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.004 local terms energy: -161.617172 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -570.098026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.098026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193824 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.001 local terms energy: -153.767278 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.819 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -557.648128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.038162 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.290 local terms energy: -145.264096 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -567.559279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.559279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762541 (E_RNA) where: Base-Base interactions energy: -411.083 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.004 local terms energy: -156.675533 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -492.706996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.592722 (E_RNA) where: Base-Base interactions energy: -360.076 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.634 local terms energy: -133.882892 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -540.950325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.950325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.222920 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -145.552 Base-Backbone interact. energy: -0.042 local terms energy: -147.425155 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -493.931955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.931955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.038622 (E_RNA) where: Base-Base interactions energy: -366.605 where: short stacking energy: -144.591 Base-Backbone interact. energy: 2.902 local terms energy: -132.335093 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -438.130618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.130618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332136 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.465 local terms energy: -117.880185 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -604.078609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.078609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226271 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.004 local terms energy: -161.223301 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -580.517730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782733 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.796282 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.643 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -577.415875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067646 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.240 local terms energy: -151.696475 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -561.493896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.857381 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.239 local terms energy: -144.714926 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -560.803525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.391986 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.001 local terms energy: -157.542963 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -558.130665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.130665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.508929 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.125 local terms energy: -142.091605 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -479.252152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.252152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.960622 (E_RNA) where: Base-Base interactions energy: -351.053 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.584 local terms energy: -130.323679 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -37.461 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: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -515.052392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.052392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436796 (E_RNA) where: Base-Base interactions energy: -390.413 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.045 local terms energy: -126.784396 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -529.804721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.804721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047091 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.005 local terms energy: -136.346391 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -445.179585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.179585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.088396 (E_RNA) where: Base-Base interactions energy: -344.641 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.161 local terms energy: -102.286862 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -10.400 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -596.863100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.059401 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -169.166 Base-Backbone interact. energy: -0.000 local terms energy: -163.041148 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -591.939931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.067111 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.002 local terms energy: -165.843971 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -576.620797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.620797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.253374 (E_RNA) where: Base-Base interactions energy: -410.545 where: short stacking energy: -157.248 Base-Backbone interact. energy: -0.395 local terms energy: -166.920928 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -579.099841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.099841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254290 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.031 local terms energy: -158.933038 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.852537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.020945 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.141 local terms energy: -147.800831 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -564.419900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.752286 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.124 local terms energy: -151.558505 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -47.835 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -526.693522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.693522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.536897 (E_RNA) where: Base-Base interactions energy: -391.930 where: short stacking energy: -142.794 Base-Backbone interact. energy: -0.024 local terms energy: -136.885749 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -485.228482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.228482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.982231 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -133.630 Base-Backbone interact. energy: 3.932 local terms energy: -127.586503 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -535.691024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.691024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473217 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.004 local terms energy: -132.582612 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -49.567 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: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -419.449021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.449021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.858847 (E_RNA) where: Base-Base interactions energy: -316.898 where: short stacking energy: -118.734 Base-Backbone interact. energy: 5.400 local terms energy: -112.360973 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 4.410 (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: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -592.766870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.118615 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.003 local terms energy: -162.416624 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -591.109540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.109540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.479925 (E_RNA) where: Base-Base interactions energy: -423.035 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.003 local terms energy: -169.597845 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -577.652373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.652373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.927073 (E_RNA) where: Base-Base interactions energy: -421.360 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.000 local terms energy: -156.567164 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -562.946288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375980 (E_RNA) where: Base-Base interactions energy: -410.805 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.001 local terms energy: -152.570809 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.933 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: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.814117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.814117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.018693 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.000 local terms energy: -162.655380 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -51.389 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -569.595687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.595687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846466 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.001 local terms energy: -147.565182 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.321 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -526.965182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.965182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.816893 (E_RNA) where: Base-Base interactions energy: -394.884 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.137 local terms energy: -132.814947 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -541.011148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.389706 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -147.033 Base-Backbone interact. energy: 0.115 local terms energy: -151.787918 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -475.936414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.936414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.789322 (E_RNA) where: Base-Base interactions energy: -332.491 where: short stacking energy: -119.389 Base-Backbone interact. energy: 1.615 local terms energy: -146.913339 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -412.614542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.614542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.527738 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -121.606 Base-Backbone interact. energy: -1.276 local terms energy: -111.040544 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -601.785429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.980933 (E_RNA) where: Base-Base interactions energy: -434.182 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.000 local terms energy: -167.798820 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -584.691651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231979 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -158.753 Base-Backbone interact. energy: 0.213 local terms energy: -170.165477 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -52.733 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -584.322440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482852 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.000 local terms energy: -162.297299 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -50.005 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: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -574.125381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.125381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.414238 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.001 local terms energy: -155.976139 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -50.320 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -570.535964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945935 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.279 local terms energy: -159.312061 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -568.363040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.363040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696679 (E_RNA) where: Base-Base interactions energy: -412.937 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.002 local terms energy: -155.758548 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -558.011123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291044 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.001 local terms energy: -148.326201 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -45.389 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -538.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268755 (E_RNA) where: Base-Base interactions energy: -391.803 where: short stacking energy: -145.184 Base-Backbone interact. energy: -0.005 local terms energy: -146.529515 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -461.384717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.384717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.209723 (E_RNA) where: Base-Base interactions energy: -328.400 where: short stacking energy: -114.251 Base-Backbone interact. energy: 1.231 local terms energy: -137.041269 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -388.669716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.669716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.135553 (E_RNA) where: Base-Base interactions energy: -291.699 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.949 local terms energy: -104.486769 where: bonds (distance) C4'-P energy: -7.405 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 8.466 (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: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -607.439665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.439665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.566485 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -173.105 Base-Backbone interact. energy: -0.002 local terms energy: -172.168877 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -52.433 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: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -583.995857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291133 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -158.877950 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -582.213021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644744 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.042 local terms energy: -165.472094 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.412 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -565.424535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.424535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.672535 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.002 local terms energy: -150.141294 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.961 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: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -569.301098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.301098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.664038 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.002 local terms energy: -143.657176 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -563.187091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.520325 (E_RNA) where: Base-Base interactions energy: -418.275 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.003 local terms energy: -145.241865 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.602 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: 441 Temperature: 1.200000 Total energy: -563.187542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700837 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.000 local terms energy: -153.668570 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -46.309 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -545.593278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.593278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.043338 (E_RNA) where: Base-Base interactions energy: -411.742 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.005 local terms energy: -134.295755 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -461.328592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.328592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.563674 (E_RNA) where: Base-Base interactions energy: -338.801 where: short stacking energy: -125.137 Base-Backbone interact. energy: -0.056 local terms energy: -127.706327 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -437.610446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.610446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.772910 (E_RNA) where: Base-Base interactions energy: -325.916 where: short stacking energy: -114.443 Base-Backbone interact. energy: 0.017 local terms energy: -117.874433 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -28.670 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: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -593.267724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.520219 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.168 local terms energy: -166.889863 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -594.619054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.619054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.917555 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.001 local terms energy: -161.813180 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.306 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -586.075863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.075863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904654 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.001 local terms energy: -164.592496 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -576.467320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.467320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176334 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -159.326 Base-Backbone interact. energy: 0.138 local terms energy: -161.990278 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -570.470569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221267 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.012 local terms energy: -161.267192 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -557.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.022233 (E_RNA) where: Base-Base interactions energy: -412.917 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.015 local terms energy: -145.090385 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -555.429700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.429700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060399 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.003 local terms energy: -146.141261 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -544.977348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.977348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.472299 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.032 local terms energy: -138.542280 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -46.042 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -481.210221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.210221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.939560 (E_RNA) where: Base-Base interactions energy: -355.426 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.901 local terms energy: -126.612468 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -413.694356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.694356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.985507 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -113.410 Base-Backbone interact. energy: 7.587 local terms energy: -119.773031 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 8.291 (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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -590.578550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796041 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -169.213 Base-Backbone interact. energy: -0.001 local terms energy: -155.147070 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -578.521505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.334190 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.211 local terms energy: -155.205750 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -578.871927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.062297 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.007 local terms energy: -153.771928 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.243 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -570.422248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.422248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048665 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.123 local terms energy: -158.499958 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.146 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: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -567.725253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.162600 (E_RNA) where: Base-Base interactions energy: -416.426 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.006 local terms energy: -152.318317 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -561.071926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.071926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462230 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -157.853 Base-Backbone interact. energy: 0.331 local terms energy: -148.452669 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -550.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906552 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.004 local terms energy: -149.412289 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -540.284446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.457439 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.001 local terms energy: -141.489691 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.123 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: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -473.326376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.326376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107498 (E_RNA) where: Base-Base interactions energy: -349.815 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.030 local terms energy: -125.262584 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.198 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -411.429876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.429876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.021440 (E_RNA) where: Base-Base interactions energy: -296.463 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.710 local terms energy: -118.849119 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 4.592 (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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -587.827581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.827581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.919986 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.006 local terms energy: -162.450366 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -49.604 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: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -588.437318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.437318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.500711 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -160.812 Base-Backbone interact. energy: -0.017 local terms energy: -163.202791 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -579.746897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.746897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842049 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.000 local terms energy: -166.021759 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.419 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: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -566.332520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977427 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.001 local terms energy: -158.074834 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.748 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -550.335766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.977931 (E_RNA) where: Base-Base interactions energy: -410.062 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.006 local terms energy: -140.932322 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -545.582503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.582503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.720141 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.010 local terms energy: -144.549018 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -549.816479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474912 (E_RNA) where: Base-Base interactions energy: -400.446 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.001 local terms energy: -150.027749 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -546.770251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.770251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423179 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -153.205 Base-Backbone interact. energy: -0.002 local terms energy: -140.873621 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -437.875991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.875991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.337683 (E_RNA) where: Base-Base interactions energy: -326.893 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.746 local terms energy: -118.698432 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 8.462 (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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -442.739221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.739221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.162665 (E_RNA) where: Base-Base interactions energy: -323.137 where: short stacking energy: -119.932 Base-Backbone interact. energy: 0.434 local terms energy: -127.459325 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 7.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -593.548409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741718 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.003 local terms energy: -159.167521 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.583 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -582.861400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008198 (E_RNA) where: Base-Base interactions energy: -423.832 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.002 local terms energy: -159.174003 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -571.609923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.609923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.759923 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.003 local terms energy: -152.279545 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -562.830248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.005151 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.001 local terms energy: -158.827353 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -557.812690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.940478 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -158.640 Base-Backbone interact. energy: -0.002 local terms energy: -140.842625 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -562.160868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.160868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676675 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.005 local terms energy: -149.566798 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -550.122626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.122626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628022 (E_RNA) where: Base-Base interactions energy: -408.132 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.002 local terms energy: -142.493952 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -548.431868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.431868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.677817 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.001 local terms energy: -138.717013 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -46.982 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -424.384008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.384008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.651262 (E_RNA) where: Base-Base interactions energy: -315.356 where: short stacking energy: -113.856 Base-Backbone interact. energy: 6.287 local terms energy: -123.582226 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 8.267 (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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -454.369751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.369751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.486583 (E_RNA) where: Base-Base interactions energy: -338.318 where: short stacking energy: -127.506 Base-Backbone interact. energy: 0.235 local terms energy: -122.404347 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -592.914831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.914831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.249040 (E_RNA) where: Base-Base interactions energy: -428.712 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.000 local terms energy: -164.536813 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -34.334 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -50.547 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -583.052539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.370618 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -159.950052 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -49.127 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: 446 Temperature: 1.000000 Total energy: -579.579412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963989 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.004 local terms energy: -159.612071 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -581.018102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.018102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.528818 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.010 local terms energy: -161.806614 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -51.637 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -551.671696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992788 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.012 local terms energy: -131.392117 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -48.968 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: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -551.537946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903373 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.156 local terms energy: -145.021753 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -560.050826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475595 (E_RNA) where: Base-Base interactions energy: -401.093 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.003 local terms energy: -159.379130 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -546.537487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.537487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.697963 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.005 local terms energy: -140.886901 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -46.547 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: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -493.534780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.534780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.015127 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -142.199 Base-Backbone interact. energy: 0.630 local terms energy: -129.273421 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -387.528329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.528329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.022100 (E_RNA) where: Base-Base interactions energy: -300.545 where: short stacking energy: -108.276 Base-Backbone interact. energy: -1.172 local terms energy: -98.305337 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 12.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -589.971400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.504785 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -166.909 Base-Backbone interact. energy: -0.002 local terms energy: -163.082976 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -591.281525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.500001 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.001 local terms energy: -167.105886 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -48.775 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -574.033690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.710513 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.004 local terms energy: -148.447003 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.326 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: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -569.053905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.174550 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.008 local terms energy: -150.647984 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -570.247218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352156 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.004 local terms energy: -149.126525 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -565.561309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.561309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164325 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.041 local terms energy: -150.543787 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -546.154454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.154454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465664 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.004 local terms energy: -140.074937 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -493.839587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.839587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.604162 (E_RNA) where: Base-Base interactions energy: -370.354 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.268 local terms energy: -124.982197 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -36.419 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: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -524.649613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.649613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.310971 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.002 local terms energy: -126.906447 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -383.352866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.867127 (E_RNA) where: Base-Base interactions energy: -279.131 where: short stacking energy: -101.769 Base-Backbone interact. energy: 1.769 local terms energy: -119.504895 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 13.514 (S_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: 448 Temperature: 0.900000 Total energy: -593.885514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.885514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196523 (E_RNA) where: Base-Base interactions energy: -421.567 where: short stacking energy: -157.886 Base-Backbone interact. energy: -0.290 local terms energy: -172.531945 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -579.821436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.875479 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.003 local terms energy: -159.704167 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -574.644172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963492 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.004 local terms energy: -152.453923 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -569.572065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.933986 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.007 local terms energy: -150.988544 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.538 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: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -574.144291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.441693 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -152.544804 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -563.812700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102161 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.042 local terms energy: -153.323205 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.491 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: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -542.835694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431646 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.029 local terms energy: -139.484324 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -500.615692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.615692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755489 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -134.216 Base-Backbone interact. energy: -0.609 local terms energy: -140.591638 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.456 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: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -535.833382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.833382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.435942 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.005 local terms energy: -142.040504 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -367.552649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.552649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.780159 (E_RNA) where: Base-Base interactions energy: -279.921 where: short stacking energy: -95.139 Base-Backbone interact. energy: -1.112 local terms energy: -97.747291 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 11.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -601.295572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.595338 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.001 local terms energy: -165.802385 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -581.760603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855627 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.007 local terms energy: -156.741915 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -576.141792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.687177 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.001 local terms energy: -161.925168 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -576.526317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.950407 (E_RNA) where: Base-Base interactions energy: -424.220 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.000 local terms energy: -152.730281 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -559.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.408335 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.008 local terms energy: -151.281656 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -565.641013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.641013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894514 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.140 local terms energy: -158.597927 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -545.567875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.567875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029166 (E_RNA) where: Base-Base interactions energy: -397.650 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.722 local terms energy: -147.657365 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -529.324527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.324527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928944 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.042 local terms energy: -141.922511 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -467.166286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.166286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.718020 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.219 local terms energy: -120.494105 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -37.449 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: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -359.981791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.981791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.298438 (E_RNA) where: Base-Base interactions energy: -263.001 where: short stacking energy: -95.018 Base-Backbone interact. energy: -1.417 local terms energy: -107.880784 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -25.245 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -597.791558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.791558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.104013 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -170.331 Base-Backbone interact. energy: -0.041 local terms energy: -165.615249 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -580.154345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308707 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.012 local terms energy: -157.010472 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -578.004430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.355823 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.281 local terms energy: -149.293721 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -577.203916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.203916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.403196 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.003 local terms energy: -162.731417 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.022 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: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -566.831430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333094 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.015 local terms energy: -142.118243 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -49.591 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -548.857359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352430 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.005 local terms energy: -151.411111 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -567.980925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437756 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.001 local terms energy: -157.780745 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -522.682711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.682711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.104511 (E_RNA) where: Base-Base interactions energy: -382.483 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.416 local terms energy: -140.204929 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.591 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -458.039805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.039805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.371884 (E_RNA) where: Base-Base interactions energy: -335.663 where: short stacking energy: -125.668 Base-Backbone interact. energy: 0.585 local terms energy: -125.293197 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -366.827151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.827151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.447083 (E_RNA) where: Base-Base interactions energy: -269.467 where: short stacking energy: -98.002 Base-Backbone interact. energy: 2.000 local terms energy: -108.980586 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 9.620 (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: 451 Temperature: 0.900000 Total energy: -597.277671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685894 (E_RNA) where: Base-Base interactions energy: -425.063 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.001 local terms energy: -172.622575 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -582.825994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.825994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.882431 (E_RNA) where: Base-Base interactions energy: -430.599 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.045 local terms energy: -153.164528 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -576.502968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.502968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752159 (E_RNA) where: Base-Base interactions energy: -419.780 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.016 local terms energy: -156.956104 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -579.828350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.828350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.971282 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.005 local terms energy: -167.431996 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -559.513355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.678415 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.242 local terms energy: -145.551364 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -573.056611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271031 (E_RNA) where: Base-Base interactions energy: -417.980 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -155.289916 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -557.845290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.845290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218439 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -148.204 Base-Backbone interact. energy: -0.012 local terms energy: -146.163736 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -543.205589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.922896 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.002 local terms energy: -137.624779 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -464.294201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.294201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.082408 (E_RNA) where: Base-Base interactions energy: -346.292 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.948 local terms energy: -120.842442 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -361.396206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.396206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.472829 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -98.948 Base-Backbone interact. energy: -0.216 local terms energy: -114.483739 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.543 Dist. restrs. and SS energy: 15.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -593.100256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.100256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499999 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.004 local terms energy: -159.295913 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -583.066910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.066910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.549122 (E_RNA) where: Base-Base interactions energy: -422.030 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.215 local terms energy: -161.304764 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -582.578611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.578611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774883 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.001 local terms energy: -161.601903 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -572.291249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.291249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656767 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.163 local terms energy: -153.393386 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -563.381531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.381531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790109 (E_RNA) where: Base-Base interactions energy: -413.436 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.001 local terms energy: -150.352956 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -553.055315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.672270 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.001 local terms energy: -146.776061 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.617 (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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -556.698120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793437 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.415 local terms energy: -141.455819 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -541.096302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.096302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.481596 (E_RNA) where: Base-Base interactions energy: -399.926 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.001 local terms energy: -141.554881 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -476.888293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.888293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.825017 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.226 local terms energy: -131.008851 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -370.783307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.783307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.281306 (E_RNA) where: Base-Base interactions energy: -272.174 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.922 local terms energy: -111.185081 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 13.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -592.251352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785576 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.003 local terms energy: -164.464283 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -585.379063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.379063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.361314 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.001 local terms energy: -169.983395 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -585.572067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764345 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.575 local terms energy: -159.567200 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -570.810928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.810928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051152 (E_RNA) where: Base-Base interactions energy: -421.768 where: short stacking energy: -159.719 Base-Backbone interact. energy: 0.754 local terms energy: -150.036452 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -560.916556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.916556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.338003 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.330 local terms energy: -148.224606 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -48.692 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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -571.659810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237895 (E_RNA) where: Base-Base interactions energy: -414.121 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.003 local terms energy: -158.114128 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -52.395 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -556.335052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.335052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678836 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.002 local terms energy: -145.196365 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -48.868 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: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -545.764118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069129 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.003 local terms energy: -143.994123 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.525 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: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -468.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689867 (E_RNA) where: Base-Base interactions energy: -346.195 where: short stacking energy: -129.948 Base-Backbone interact. energy: 0.365 local terms energy: -126.859612 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -364.751511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.751511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.700248 (E_RNA) where: Base-Base interactions energy: -268.731 where: short stacking energy: -96.880 Base-Backbone interact. energy: -0.781 local terms energy: -109.188002 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 13.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.242006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364344 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.000 local terms energy: -161.641558 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -588.625622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779375 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.036 local terms energy: -154.791954 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -575.914130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164478 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.001 local terms energy: -162.613392 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -575.061259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287468 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.008 local terms energy: -151.921685 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -572.374239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.374239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.938728 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -152.280955 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -562.840602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.840602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.118768 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.252 local terms energy: -143.378119 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.583 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: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -550.443717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.443717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820977 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.005 local terms energy: -147.410260 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.279 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -550.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.850339 (E_RNA) where: Base-Base interactions energy: -395.883 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.279 local terms energy: -154.688183 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -462.504486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.504486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.847744 (E_RNA) where: Base-Base interactions energy: -344.670 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.108 local terms energy: -120.069255 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -379.058451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.412798 (E_RNA) where: Base-Base interactions energy: -284.341 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.087 local terms energy: -103.984861 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 9.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -592.168738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.168738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.232381 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.003 local terms energy: -161.909480 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -593.077032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326493 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.000 local terms energy: -164.907968 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -580.689634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847772 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.006 local terms energy: -164.201372 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -573.119039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.315968 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.124 local terms energy: -152.960704 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -574.169386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.034652 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.292 local terms energy: -162.422501 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.161 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -561.169162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.169162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.250793 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -159.639 Base-Backbone interact. energy: -0.157 local terms energy: -143.280857 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -541.140281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.638329 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.130 local terms energy: -146.922859 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -550.245515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.245515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617663 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.006 local terms energy: -145.604140 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -451.657017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.657017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.238887 (E_RNA) where: Base-Base interactions energy: -343.605 where: short stacking energy: -119.015 Base-Backbone interact. energy: 4.148 local terms energy: -113.782257 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 1.582 (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: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -386.605201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.605201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.170987 (E_RNA) where: Base-Base interactions energy: -290.925 where: short stacking energy: -102.221 Base-Backbone interact. energy: 0.504 local terms energy: -103.749532 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -26.087 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -594.493178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.493178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702696 (E_RNA) where: Base-Base interactions energy: -442.048 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.211 local terms energy: -152.443270 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.062 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -577.551177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.736611 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.002 local terms energy: -155.441236 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -586.348784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.348784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664064 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.027 local terms energy: -157.399270 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -50.285 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -564.429485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649856 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.003 local terms energy: -150.648465 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -561.178029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.178029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330274 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.012 local terms energy: -139.014220 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -563.882670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.399921 (E_RNA) where: Base-Base interactions energy: -404.941 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.001 local terms energy: -159.458261 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -552.706097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232023 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.002 local terms energy: -146.380735 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -547.518683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.518683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192224 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -139.584096 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -440.992325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.992325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.005108 (E_RNA) where: Base-Base interactions energy: -315.686 where: short stacking energy: -120.303 Base-Backbone interact. energy: -0.742 local terms energy: -128.577061 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -389.781782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.781782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.141051 (E_RNA) where: Base-Base interactions energy: -285.220 where: short stacking energy: -104.430 Base-Backbone interact. energy: 0.948 local terms energy: -110.868763 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 5.359 (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: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -602.248913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.421486 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.001 local terms energy: -163.987307 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -589.523980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.523980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876766 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.001 local terms energy: -168.758051 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -578.864839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036049 (E_RNA) where: Base-Base interactions energy: -418.333 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.001 local terms energy: -160.701936 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.571 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: 457 Temperature: 1.050000 Total energy: -574.179200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.804899 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.290 local terms energy: -153.419271 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.487 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -570.314195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630704 (E_RNA) where: Base-Base interactions energy: -418.663 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.002 local terms energy: -151.964900 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -48.029 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: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -560.841014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.841014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550528 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.343 local terms energy: -152.841870 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -565.855527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323399 (E_RNA) where: Base-Base interactions energy: -417.616 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.157 local terms energy: -148.549684 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.396 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: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -523.229251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.229251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966406 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -156.046 Base-Backbone interact. energy: -0.016 local terms energy: -122.111305 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -455.393582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.393582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.475860 (E_RNA) where: Base-Base interactions energy: -329.755 where: short stacking energy: -123.951 Base-Backbone interact. energy: -1.444 local terms energy: -129.277101 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -397.473279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.473279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.136214 (E_RNA) where: Base-Base interactions energy: -307.230 where: short stacking energy: -107.819 Base-Backbone interact. energy: 0.310 local terms energy: -99.215820 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -591.640594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802387 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.002 local terms energy: -155.334380 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -580.588039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.006243 (E_RNA) where: Base-Base interactions energy: -428.047 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.006 local terms energy: -154.210670 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.072143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.072143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.210479 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -163.918 Base-Backbone interact. energy: 0.806 local terms energy: -161.356259 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.422 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: 458 Temperature: 1.050000 Total energy: -572.775915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.775915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980392 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -162.162 Base-Backbone interact. energy: 0.424 local terms energy: -151.559331 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -568.337641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.337641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.929586 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.006 local terms energy: -155.463932 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -553.369951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.369951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840176 (E_RNA) where: Base-Base interactions energy: -410.709 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.259 local terms energy: -142.872534 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.754073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.754073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.518200 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -163.980 Base-Backbone interact. energy: -0.007 local terms energy: -146.344705 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -49.181 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: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -533.092777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.092777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000033 (E_RNA) where: Base-Base interactions energy: -386.713 where: short stacking energy: -144.404 Base-Backbone interact. energy: -0.142 local terms energy: -147.145126 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -449.367650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.367650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.709175 (E_RNA) where: Base-Base interactions energy: -337.608 where: short stacking energy: -119.568 Base-Backbone interact. energy: -0.103 local terms energy: -112.998194 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -380.652297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.652297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.493703 (E_RNA) where: Base-Base interactions energy: -279.885 where: short stacking energy: -97.621 Base-Backbone interact. energy: -1.180 local terms energy: -107.428664 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -587.472646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.873304 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.601 local terms energy: -168.278585 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -579.533864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.533864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.676767 (E_RNA) where: Base-Base interactions energy: -422.022 where: short stacking energy: -160.382 Base-Backbone interact. energy: 0.681 local terms energy: -158.383136 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -578.107964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.107964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350573 (E_RNA) where: Base-Base interactions energy: -426.182 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.030 local terms energy: -152.138752 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.012 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -580.242351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.242351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.552116 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.002 local terms energy: -157.617871 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -565.878070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047115 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -160.059 Base-Backbone interact. energy: 0.222 local terms energy: -157.247492 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.617 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -565.229348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.229348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.519669 (E_RNA) where: Base-Base interactions energy: -405.163 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.000 local terms energy: -160.356108 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.084 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -551.200608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.200608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.387614 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -154.322 Base-Backbone interact. energy: 2.081 local terms energy: -143.818873 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.768 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -538.028751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.028751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.300823 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.002 local terms energy: -127.645778 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -448.815311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.815311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.153617 (E_RNA) where: Base-Base interactions energy: -331.659 where: short stacking energy: -124.854 Base-Backbone interact. energy: 0.499 local terms energy: -123.993211 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -464.239609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.239609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.530947 (E_RNA) where: Base-Base interactions energy: -330.136 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.291 local terms energy: -139.103996 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 5.291 (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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -591.098059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164251 (E_RNA) where: Base-Base interactions energy: -431.523 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -159.640451 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -49.315 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: 460 Temperature: 0.950000 Total energy: -592.190491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417963 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.000 local terms energy: -168.982067 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.541 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -580.735501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.735501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149241 (E_RNA) where: Base-Base interactions energy: -416.256 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.001 local terms energy: -164.892076 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -573.978343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.330134 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.008 local terms energy: -160.713386 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -563.205079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271961 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.417 local terms energy: -148.957946 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.969 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -564.001615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.001615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285660 (E_RNA) where: Base-Base interactions energy: -412.328 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.000 local terms energy: -151.957638 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -44.720 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -540.012947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.012947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130432 (E_RNA) where: Base-Base interactions energy: -400.124 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.036 local terms energy: -139.970982 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -43.805 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: 8, replica: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -539.318579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.318579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376758 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.007 local terms energy: -136.712040 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -46.763 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -489.520379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.520379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.739022 (E_RNA) where: Base-Base interactions energy: -363.998 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.179 local terms energy: -127.562419 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 2.219 (S_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: 460 Temperature: 1.350000 Total energy: -429.635380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.635380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.077204 (E_RNA) where: Base-Base interactions energy: -333.168 where: short stacking energy: -127.642 Base-Backbone interact. energy: 0.481 local terms energy: -104.390484 where: bonds (distance) C4'-P energy: -5.249 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 7.442 (S_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: -593.210838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.680538 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.007 local terms energy: -163.987948 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -580.178655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300718 (E_RNA) where: Base-Base interactions energy: -416.573 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.004 local terms energy: -163.724042 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -590.403231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.403231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.497901 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.002 local terms energy: -161.533505 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -567.710237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028422 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.001 local terms energy: -148.606628 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -564.982899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.982899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833108 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.151 local terms energy: -158.198895 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -547.826043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.826043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.024984 (E_RNA) where: Base-Base interactions energy: -407.912 where: short stacking energy: -152.847 Base-Backbone interact. energy: -0.285 local terms energy: -139.827891 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -552.243113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.671711 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.239 local terms energy: -147.875257 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -501.758906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.758906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.323221 (E_RNA) where: Base-Base interactions energy: -364.221 where: short stacking energy: -135.321 Base-Backbone interact. energy: 0.502 local terms energy: -138.604349 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -37.267 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: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -528.717739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.717739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.149893 (E_RNA) where: Base-Base interactions energy: -404.510 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.003 local terms energy: -124.637438 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -402.463488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.463488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.289399 (E_RNA) where: Base-Base interactions energy: -299.264 where: short stacking energy: -103.906 Base-Backbone interact. energy: -0.010 local terms energy: -111.015824 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 7.826 (S_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: 462 Temperature: 0.900000 Total energy: -595.099281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.255796 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.000 local terms energy: -161.827418 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.014 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -582.878281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.878281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012412 (E_RNA) where: Base-Base interactions energy: -420.770 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.603 local terms energy: -161.639602 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -573.653330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322899 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.137 local terms energy: -156.601316 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -48.039 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: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -572.521937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.521937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793046 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.588 local terms energy: -153.550791 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -555.172405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.172405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039960 (E_RNA) where: Base-Base interactions energy: -406.441 where: short stacking energy: -153.867 Base-Backbone interact. energy: 0.571 local terms energy: -150.170521 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.132 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: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -560.697797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.697797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800445 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.401 local terms energy: -148.725086 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -545.297702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.297702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.174592 (E_RNA) where: Base-Base interactions energy: -389.878 where: short stacking energy: -144.151 Base-Backbone interact. energy: -0.018 local terms energy: -156.278851 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.405 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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -489.369390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.369390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.292232 (E_RNA) where: Base-Base interactions energy: -375.677 where: short stacking energy: -140.207 Base-Backbone interact. energy: -0.457 local terms energy: -117.157953 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -540.447078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.447078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188807 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.001 local terms energy: -141.829629 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -406.378871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.378871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.137059 (E_RNA) where: Base-Base interactions energy: -298.381 where: short stacking energy: -108.046 Base-Backbone interact. energy: -1.399 local terms energy: -113.357618 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 6.758 (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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -597.425739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695713 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.000 local terms energy: -166.359250 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -576.328391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.768803 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.008 local terms energy: -154.367761 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -582.239702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.856276 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.208 local terms energy: -163.517954 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -51.502 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -553.850071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448275 (E_RNA) where: Base-Base interactions energy: -407.179 where: short stacking energy: -161.358 Base-Backbone interact. energy: -0.003 local terms energy: -147.266388 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -45.745 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -578.218864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.218864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458553 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.003 local terms energy: -162.510736 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -50.411 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -561.165838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733292 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.017 local terms energy: -147.431203 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.624 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: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -562.144625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.144625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371176 (E_RNA) where: Base-Base interactions energy: -408.887 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.000 local terms energy: -153.484114 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -49.563 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -542.144070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.144070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.528228 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.001 local terms energy: -148.455383 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -474.792804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.792804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.853079 (E_RNA) where: Base-Base interactions energy: -350.324 where: short stacking energy: -124.208 Base-Backbone interact. energy: 2.817 local terms energy: -129.345685 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -40.982 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -415.576578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.576578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.305233 (E_RNA) where: Base-Base interactions energy: -301.030 where: short stacking energy: -110.412 Base-Backbone interact. energy: -0.115 local terms energy: -120.159544 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -29.995 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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -589.015622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263966 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -163.905845 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -576.377141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.684103 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.000 local terms energy: -156.080419 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -579.541615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.541615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.774076 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -161.845 Base-Backbone interact. energy: 0.816 local terms energy: -157.363756 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -561.535336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.535336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861691 (E_RNA) where: Base-Base interactions energy: -414.047 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.004 local terms energy: -147.810440 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.029 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -571.130481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528958 (E_RNA) where: Base-Base interactions energy: -415.016 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.000 local terms energy: -156.525161 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -553.774967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.774967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086979 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.021 local terms energy: -146.483842 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -552.722947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866117 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.000 local terms energy: -146.712030 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -548.043686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.043686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.309257 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.005 local terms energy: -144.686239 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -487.331200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.331200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.941045 (E_RNA) where: Base-Base interactions energy: -354.467 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.329 local terms energy: -134.145147 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -39.392 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: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -437.196139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.196139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.927030 (E_RNA) where: Base-Base interactions energy: -335.636 where: short stacking energy: -125.869 Base-Backbone interact. energy: 1.744 local terms energy: -107.034484 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -7.825 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -589.167856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.167856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463805 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.123 local terms energy: -168.132308 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.096 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: 465 Temperature: 0.950000 Total energy: -588.338231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.338231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449466 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.002 local terms energy: -165.350286 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -573.030840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.030840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.262518 (E_RNA) where: Base-Base interactions energy: -419.512 where: short stacking energy: -159.486 Base-Backbone interact. energy: -0.035 local terms energy: -154.410103 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -571.516395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.626851 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.006 local terms energy: -151.893779 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -568.145146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.469935 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.015 local terms energy: -152.552838 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.806 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: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -567.201532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.201532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.890848 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.041 local terms energy: -155.349608 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -541.153030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523287 (E_RNA) where: Base-Base interactions energy: -394.379 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.001 local terms energy: -149.359892 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -545.492089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.492089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.455436 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.302 local terms energy: -141.652715 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -478.169003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.169003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.893959 (E_RNA) where: Base-Base interactions energy: -355.537 where: short stacking energy: -132.965 Base-Backbone interact. energy: -1.344 local terms energy: -125.012491 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -432.695479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.695479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.456379 (E_RNA) where: Base-Base interactions energy: -316.370 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.222 local terms energy: -122.864408 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -595.004659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.266193 (E_RNA) where: Base-Base interactions energy: -433.024 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.012 local terms energy: -162.230030 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -582.479425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.479425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748371 (E_RNA) where: Base-Base interactions energy: -422.807 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.415 local terms energy: -159.688645 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -581.963163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316552 (E_RNA) where: Base-Base interactions energy: -428.382 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.002 local terms energy: -153.931734 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.444 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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -570.752521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.752521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963144 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.239 local terms energy: -157.274632 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.257 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -560.579188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.579188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747881 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.011 local terms energy: -145.831579 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -45.869 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: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -558.394829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766035 (E_RNA) where: Base-Base interactions energy: -405.291 where: short stacking energy: -156.300 Base-Backbone interact. energy: -0.003 local terms energy: -153.472036 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.194 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -554.399060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717139 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.004 local terms energy: -146.972305 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -529.566938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.566938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029952 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.005 local terms energy: -140.752441 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -485.336064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.336064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217195 (E_RNA) where: Base-Base interactions energy: -360.945 where: short stacking energy: -130.476 Base-Backbone interact. energy: -0.752 local terms energy: -124.520515 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -429.789669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.789669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.287780 (E_RNA) where: Base-Base interactions energy: -318.832 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.010 local terms energy: -114.445951 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -30.156 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: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -591.968753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123777 (E_RNA) where: Base-Base interactions energy: -424.000 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.001 local terms energy: -168.122632 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.321 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: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -590.700808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849949 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.000 local terms energy: -165.092462 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.361 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: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -573.785014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.785014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228049 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -156.694 Base-Backbone interact. energy: -0.003 local terms energy: -155.194039 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -581.834497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.834497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.000576 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.122 local terms energy: -159.506897 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -558.459262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176035 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.003 local terms energy: -144.556883 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -52.272 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -551.689927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.689927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.939588 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.125 local terms energy: -143.939618 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -550.708697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311534 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -148.249 Base-Backbone interact. energy: -0.004 local terms energy: -148.675718 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.709 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: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -536.129995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.129995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.865396 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.052 local terms energy: -143.683957 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -482.351360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.351360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.441001 (E_RNA) where: Base-Base interactions energy: -366.359 where: short stacking energy: -128.556 Base-Backbone interact. energy: 0.578 local terms energy: -118.659493 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -39.835 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: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -424.549368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.549368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.903262 (E_RNA) where: Base-Base interactions energy: -300.877 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.713 local terms energy: -127.313360 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -601.840460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.840460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.253322 (E_RNA) where: Base-Base interactions energy: -428.911 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.156 local terms energy: -174.726354 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.301 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -587.719527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.719527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.899570 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.001 local terms energy: -162.873154 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.245 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -582.028097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.028097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.634543 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -166.330362 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -51.883 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -579.031257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.194935 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.838068 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -565.522196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.522196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.728527 (E_RNA) where: Base-Base interactions energy: -415.566 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.001 local terms energy: -150.696313 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -544.568868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.568868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.661743 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.086 local terms energy: -141.535084 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -46.146 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -551.235304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606747 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.001 local terms energy: -148.052555 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -528.148534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.148534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.567480 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.009 local terms energy: -130.840357 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -489.728893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.728893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.605220 (E_RNA) where: Base-Base interactions energy: -361.947 where: short stacking energy: -133.929 Base-Backbone interact. energy: 0.810 local terms energy: -131.468422 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -416.761684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.761684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.682275 (E_RNA) where: Base-Base interactions energy: -314.485 where: short stacking energy: -123.351 Base-Backbone interact. energy: -1.478 local terms energy: -110.718870 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -593.820539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061967 (E_RNA) where: Base-Base interactions energy: -425.071 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.002 local terms energy: -171.454912 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -587.989514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332791 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.001 local terms energy: -158.415659 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -571.381934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546014 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.003 local terms energy: -153.492947 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -580.380474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.380474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940376 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.004 local terms energy: -166.001818 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -50.940 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -563.241776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.572596 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.165 local terms energy: -145.124445 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -553.368371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.368371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748650 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.009 local terms energy: -137.944560 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.392 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -546.813850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.813850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.057204 (E_RNA) where: Base-Base interactions energy: -406.424 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.160 local terms energy: -140.865253 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -532.986381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.986381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321307 (E_RNA) where: Base-Base interactions energy: -390.290 where: short stacking energy: -144.814 Base-Backbone interact. energy: -0.786 local terms energy: -142.245089 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -489.870727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.870727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.873944 (E_RNA) where: Base-Base interactions energy: -356.536 where: short stacking energy: -132.450 Base-Backbone interact. energy: -0.560 local terms energy: -134.777883 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 2.003 (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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -395.234594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511716 (E_RNA) where: Base-Base interactions energy: -287.522 where: short stacking energy: -105.654 Base-Backbone interact. energy: 0.565 local terms energy: -113.554987 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -587.687218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.798679 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.003 local terms energy: -164.557735 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -48.742 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: 470 Temperature: 0.950000 Total energy: -582.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126340 (E_RNA) where: Base-Base interactions energy: -424.635 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.001 local terms energy: -163.247089 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -581.955888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419578 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.445 local terms energy: -158.825148 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.636 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: 470 Temperature: 1.050000 Total energy: -571.700031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.700031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.261051 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.037 local terms energy: -153.028303 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.577 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: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -564.251024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.397513 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.792 local terms energy: -156.175431 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -559.752384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.752384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202783 (E_RNA) where: Base-Base interactions energy: -416.880 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.021 local terms energy: -143.300876 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -538.838252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.322527 (E_RNA) where: Base-Base interactions energy: -400.923 where: short stacking energy: -147.416 Base-Backbone interact. energy: -0.007 local terms energy: -138.392325 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.117 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -537.716892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.716892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202346 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.066 local terms energy: -136.706033 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -487.000871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.000871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842577 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -125.190 Base-Backbone interact. energy: -1.143 local terms energy: -135.078479 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -384.473414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.473414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.872562 (E_RNA) where: Base-Base interactions energy: -295.544 where: short stacking energy: -107.140 Base-Backbone interact. energy: 0.341 local terms energy: -106.669362 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 17.399 (S_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: 471 Temperature: 0.900000 Total energy: -588.115255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.115255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408927 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.214 local terms energy: -161.713321 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.083 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: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -594.929991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.929991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012444 (E_RNA) where: Base-Base interactions energy: -426.330 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.001 local terms energy: -168.681914 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -51.580 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: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -579.799763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.799763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.276475 (E_RNA) where: Base-Base interactions energy: -421.025 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.004 local terms energy: -159.247652 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -567.647343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771812 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.050 local terms energy: -149.820588 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -570.215953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.525408 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.036 local terms energy: -159.101366 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -550.005110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.005110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602380 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -156.738 Base-Backbone interact. energy: -0.013 local terms energy: -144.464059 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -561.874341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.874341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.186509 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.002 local terms energy: -158.687659 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -547.954390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341082 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.056 local terms energy: -140.823751 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -492.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.867156 (E_RNA) where: Base-Base interactions energy: -374.350 where: short stacking energy: -138.768 Base-Backbone interact. energy: 2.250 local terms energy: -122.766738 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -417.399055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.399055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.730547 (E_RNA) where: Base-Base interactions energy: -314.610 where: short stacking energy: -105.701 Base-Backbone interact. energy: 9.339 local terms energy: -121.459112 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_110-ffb69ef7_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE